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N6-(4-Isopropylphenyl)pyrido[2,3-d]pyrimidine-2,4,6-triamine
ID: ALA2382320
PubChem CID: 71680877
Max Phase: Preclinical
Molecular Formula: C16H18N6
Molecular Weight: 294.36
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CC(C)c1ccc(Nc2cnc3nc(N)nc(N)c3c2)cc1
Standard InChI: InChI=1S/C16H18N6/c1-9(2)10-3-5-11(6-4-10)20-12-7-13-14(17)21-16(18)22-15(13)19-8-12/h3-9,20H,1-2H3,(H4,17,18,19,21,22)
Standard InChI Key: NHLKIMKKGYOGCN-UHFFFAOYSA-N
Molfile:
RDKit 2D
22 24 0 0 0 0 0 0 0 0999 V2000
2.0581 -12.5178 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.0569 -13.3374 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7650 -13.7463 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
2.7632 -12.1090 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4718 -12.5142 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
3.4726 -13.3333 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1811 -13.7403 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
4.8894 -13.3295 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.8846 -12.5074 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
4.1755 -12.1040 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
2.7607 -11.2918 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
1.3489 -13.7454 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
5.5898 -12.0945 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0
6.3000 -12.4988 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.3004 -13.3155 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.0097 -13.7197 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7159 -13.3068 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
7.7083 -12.4854 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
6.9984 -12.0849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4266 -13.7101 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.4327 -14.5273 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.1313 -13.2963 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
1 2 2 0
2 3 1 0
3 6 2 0
5 4 2 0
4 1 1 0
5 6 1 0
6 7 1 0
7 8 2 0
8 9 1 0
9 10 2 0
10 5 1 0
4 11 1 0
2 12 1 0
9 13 1 0
13 14 1 0
14 15 2 0
15 16 1 0
16 17 2 0
17 18 1 0
18 19 2 0
19 14 1 0
17 20 1 0
20 21 1 0
20 22 1 0
M END
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
Molecule Type: Small molecule | Topical: No | First In Class: No | Black Box: No |
Chirality: No | Availability: No | Prodrug: No |
Calculated Properties
Molecular Weight: 294.36 | Molecular Weight (Monoisotopic): 294.1593 | AlogP: 3.06 | #Rotatable Bonds: 3 |
Polar Surface Area: 102.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
#RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
CX Acidic pKa: ┄ | CX Basic pKa: 3.02 | CX LogP: 2.83 | CX LogD: 2.83 |
Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.69 | Np Likeness Score: -1.01 |
References
1. Gangjee A, Namjoshi OA, Raghavan S, Queener SF, Kisliuk RL, Cody V.. (2013) Design, synthesis, and molecular modeling of novel pyrido[2,3-d]pyrimidine analogues as antifolates; application of Buchwald-Hartwig aminations of heterocycles., 56 (11): [PMID:23627352] [10.1021/jm400086g] |