Heterocyclic Building Blocks

Cas#: 33972-97-3        Compound CID:  819923

Formula:  C₇H₇NO₃        Molecular Weight: 153.135

IUPAC Name: 1-methyl-2-oxopyridine-4-carboxylic acid

SMILES: CN1C=CC(=CC1=O)C(=O)O

InChIKey: XUKWOJNDLIOXSC-UHFFFAOYSA-N

InChI: InChI=1S/C7H7NO3/c1-8-3-2-5(7(10)11)4-6(8)9/h2-4H,1H3,(H,10,11)

Cas#: 84-26-4        Compound CID:  65752

Formula:  C₁₈H₁₃N₃O        Molecular Weight: 287.32

IUPAC Name: 3,13,21-triazapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(21),2(10),4,6,8,15,17,19-octaen-14-one

SMILES: C1CN2C(=NC3=CC=CC=C3C2=O)C4=C1C5=CC=CC=C5N4

InChIKey: ACVGWSKVRYFWRP-UHFFFAOYSA-N

InChI: InChI=1S/C18H13N3O/c22-18-13-6-2-4-8-15(13)20-17-16-12(9-10-21(17)18)11-5-1-3-7-14(11)19-16/h1-8,19H,9-10H2

Cas#: 1210935-33-3        Compound CID:  36689504

Formula:  C₆H₁₃NO        Molecular Weight: 115.176

IUPAC Name: [(3R)-1-methylpyrrolidin-3-yl]methanol

SMILES: CN1CCC(C1)CO

InChIKey: NPWMWLAPRVMNBN-ZCFIWIBFSA-N

InChI: InChI=1S/C6H13NO/c1-7-3-2-6(4-7)5-8/h6,8H,2-5H2,1H3/t6-/m1/s1

Cas#: 55368-40-6        Compound CID:  9799856

Formula:  C₁₈H₁₆N₄O · 2HCl        Molecular Weight: 377.27

IUPAC Name: 4-[5-(4-carbamimidoylphenyl)furan-2-yl]benzenecarboximidamide;dihydrochloride

SMILES: C1=CC(=CC=C1C2=CC=C(O2)C3=CC=C(C=C3)C(=N)N)C(=N)N.Cl.Cl

InChIKey: VXNYQUQHOUERTR-UHFFFAOYSA-N

InChI: InChI=1S/C18H16N4O.2ClH/c19-17(20)13-5-1-11(2-6-13)15-9-10-16(23-15)12-3-7-14(8-4-12)18(21)22;;/h1-10H,(H3,19,20)(H3,21,22);2*1H

Cas#: 59-30-3        Compound CID:  135398658

Formula:  C₁₉H₁₉N₇O₆        Molecular Weight: 441.4

IUPAC Name: (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanedioic acid

SMILES: C1=CC(=CC=C1C(=O)NC(CCC(=O)O)C(=O)O)NCC2=CN=C3C(=N2)C(=O)NC(=N3)N

InChIKey: OVBPIULPVIDEAO-LBPRGKRZSA-N

InChI: InChI=1S/C19H19N7O6/c20-19-25-15-14(17(30)26-19)23-11(8-22-15)7-21-10-3-1-9(2-4-10)16(29)24-12(18(31)32)5-6-13(27)28/h1-4,8,12,21H,5-7H2,(H,24,29)(H,27,28)(H,31,32)(H3,20,22,25,26,30)/t12-/m0/s1

Cas#: 15454-54-3        Compound CID:  12211273

Formula:  CH₃N₅ · H₂O        Molecular Weight: 103.08

IUPAC Name: 2H-tetrazol-5-amine;hydrate

SMILES: C1(=NNN=N1)N.O

InChIKey: JVSMPWHQUPKRNV-UHFFFAOYSA-N

InChI: InChI=1S/CH3N5.H2O/c2-1-3-5-6-4-1;/h(H3,2,3,4,5,6);1H2

Cas#: 1260645-80-4        Compound CID:  135393407

Formula:  C₁₀H₁₅Cl₂FN₂        Molecular Weight: 253.14

IUPAC Name: 3-fluoro-4-piperidin-3-ylpyridine;dihydrochloride

SMILES: C1CC(CNC1)C2=C(C=NC=C2)F.Cl.Cl

InChIKey: ZNBYPLGGAITAKE-UHFFFAOYSA-N

InChI: InChI=1S/C10H13FN2.2ClH/c11-10-7-13-5-3-9(10)8-2-1-4-12-6-8;;/h3,5,7-8,12H,1-2,4,6H2;2*1H

Cas#: 51640-52-9        Compound CID:  10057507

Formula:  C₄H₃N₃S        Molecular Weight: 125.15

IUPAC Name: 2-amino-1,3-thiazole-5-carbonitrile

SMILES: C1=C(SC(=N1)N)C#N

InChIKey: YJTBHWXNEMGNDC-UHFFFAOYSA-N

InChI: InChI=1S/C4H3N3S/c5-1-3-2-7-4(6)8-3/h2H,(H2,6,7)

Cas#: 6126-10-9        Compound CID:  320750

Formula:  C₁₀H₁₀N₂O₂S        Molecular Weight: 222.26

IUPAC Name: 1-(4-methylphenyl)sulfonylpyrazole

SMILES: CC1=CC=C(C=C1)S(=O)(=O)N2C=CC=N2

InChIKey: XDFZXGSBGXAPLS-UHFFFAOYSA-N

InChI: InChI=1S/C10H10N2O2S/c1-9-3-5-10(6-4-9)15(13,14)12-8-2-7-11-12/h2-8H,1H3

Cas#: 56278-50-3        Compound CID:  342465

Formula:  C₉H₆N₂S        Molecular Weight: 174.22

IUPAC Name: 2-(1,3-benzothiazol-2-yl)acetonitrile

SMILES: C1=CC=C2C(=C1)N=C(S2)CC#N

InChIKey: ZMZSYUSDGRJZNT-UHFFFAOYSA-N

InChI: InChI=1S/C9H6N2S/c10-6-5-9-11-7-3-1-2-4-8(7)12-9/h1-4H,5H2

Cas#: 553-03-7        Compound CID:  64796

Formula:  C₉H₉NO        Molecular Weight: 147.18

IUPAC Name: 3,4-dihydro-1H-quinolin-2-one

SMILES: C1CC(=O)NC2=CC=CC=C21

InChIKey: TZOYXRMEFDYWDQ-UHFFFAOYSA-N

InChI: InChI=1S/C9H9NO/c11-9-6-5-7-3-1-2-4-8(7)10-9/h1-4H,5-6H2,(H,10,11)

Cas#: 695-37-4        Compound CID:  123084

Formula:  C₅H₄FNO        Molecular Weight: 113.09

IUPAC Name: 3-fluoro-1-oxidopyridin-1-ium

SMILES: C1=CC(=C[N+](=C1)[O-])F

InChIKey: QVGBDRDOWKIYHK-UHFFFAOYSA-N

InChI: InChI=1S/C5H4FNO/c6-5-2-1-3-7(8)4-5/h1-4H