4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

C31H30N14 — CID 171495001

About 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile

4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495001) has the molecular formula C31H30N14 and a molecular weight of 598.68 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495001
• Molecular Formula: C31H30N14
• Molecular Weight: 598.68 g/mol
• Exact Mass: 598.28
• IUPAC Name: 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: Cc1nn(C)nc1-c1ccc2nc(-c3nccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1
• InChI: InChI=1S/C31H30N14/c1-19-27(42-43(2)41-19)23-7-8-24-30(38-23)45(31(39-24)28-29(33)36-14-13-35-28)22-5-3-20(4-6-22)18-44-15-10-21(11-16-44)37-25-9-12-34-26(17-32)40-25/h3-9,12-14,21H,10-11,15-16,18H2,1-2H3,(H2,33,36)(H,34,37,40)
• InChIKey: CINKNXSMKIFSKB-UHFFFAOYSA-N
• XLogP: 3.30
• TPSA: 178.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.68
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495001) is 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is Cc1nn(C)nc1-c1ccc2nc(-c3nccnc3N)n(-c3ccc(CN4CCC(Nc5ccnc(C#N)n5)CC4)cc3)c2n1.

What is the InChIKey of 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The InChIKey is CINKNXSMKIFSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N14/c1-19-27(42-43(2)41-19)23-7-8-24-30(38-23)45(31(39-24)28-29(33)36-14-13-35-28)22-5-3-20(4-6-22)18-44-15-10-21(11-16-44)37-25-9-12-34-26(17-32)40-25/h3-9,12-14,21H,10-11,15-16,18H2,1-2H3,(H2,33,36)(H,34,37,40).

What are the key properties of 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 598.68 g/mol, XLogP of 3.30, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(3-aminopyrazin-2-yl)-5-(2,5-dimethyltriazol-4-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).