6-(azepan-1-yl)-N,2-dicyclopropyl-5-methylpyrimidin-4-amine

ID: ALA205654

Chembl Id: CHEMBL205654

PubChem CID: 10125445

Max Phase: Preclinical

Molecular Formula: C17H26N4

Molecular Weight: 286.42

Molecule Type: Small molecule

Names and Identifiers

Synonyms: UCB-101333-3 | UCB-101333-3|CHEMBL205654|SCHEMBL460823|XMDRTFUFPOAGDR-UHFFFAOYSA-N|BDBM50181089|6-(1-azepanyl)-N,2-dicyclopropyl-5-methyl-4-pyrimidinamine|6-(azepan-1-yl)-N,2-dicyclopropyl-5-methylpyrimidin-4-amine

Canonical SMILES:  Cc1c(NC2CC2)nc(C2CC2)nc1N1CCCCCC1

Standard InChI:  InChI=1S/C17H26N4/c1-12-15(18-14-8-9-14)19-16(13-6-7-13)20-17(12)21-10-4-2-3-5-11-21/h13-14H,2-11H2,1H3,(H,18,19,20)

Standard InChI Key:  XMDRTFUFPOAGDR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA205654

   6-(1-azepanyl)-N,2-dicyclopropyl-5-methyl-4-pyrimidinamine

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: 286.42

Molecular Weight (Monoisotopic): 286.2157

AlogP: 3.62

#Rotatable Bonds: 4

Polar Surface Area: 41.05

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.47

CX LogP: 4.43

CX LogD: 4.09

Aromatic Rings: 1

Heavy Atoms: 21

QED Weighted: 0.92

Np Likeness Score: -1.21

References

1. Provins L, Christophe B, Danhaive P, Dulieu J, Durieu V, Gillard M, Lebon F, Lengelé S, Quéré L, van Keulen B..  (2006)  First dual M3 antagonists-PDE4 inhibitors: synthesis and SAR of 4,6-diaminopyrimidine derivatives.,  16  (7): [PMID:16439121] [10.1016/j.bmcl.2006.01.006]

2. Provins L, Christophe B, Danhaive P, Dulieu J, Gillard M, Quéré L, Stebbins K..  (2007)  Dual M3 antagonists-PDE4 inhibitors. Part 2: Synthesis and SAR of 3-substituted azetidinyl derivatives.,  17  (11): [PMID:17398090] [10.1016/j.bmcl.2007.03.047]

3. Kodimuthali A, Jabaris SS, Pal M..  (2008)  Recent advances on phosphodiesterase 4 inhibitors for the treatment of asthma and chronic obstructive pulmonary disease.,  51  (18): [PMID:18686943] [10.1021/jm800582j]

Source

Source(1):

• Scientific Literature