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

C34H30N10 — CID 171494176

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

2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile (PubChem CID 171494176) has the molecular formula C34H30N10 and a molecular weight of 578.68 g/mol. Its IUPAC name is 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile.

Molecular Properties

• Compound Name: 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile
• PubChem CID: 171494176
• Molecular Formula: C34H30N10
• Molecular Weight: 578.68 g/mol
• Exact Mass: 578.27
• IUPAC Name: 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile
• SMILES: N#Cc1ccnc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H30N10/c35-21-26-14-18-38-34(40-26)39-25-15-19-43(20-16-25)22-23-8-10-27(11-9-23)44-32(28-7-4-17-37-31(28)36)42-30-13-12-29(41-33(30)44)24-5-2-1-3-6-24/h1-14,17-18,25H,15-16,19-20,22H2,(H2,36,37)(H,38,39,40)
• InChIKey: YDRFBIQUXQKVSQ-UHFFFAOYSA-N
• XLogP: 5.47
• TPSA: 134.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	578.68
LogP ≤ 5	5.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile (CID 171494176) is 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile.

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

The canonical SMILES for 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile is N#Cc1ccnc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccccc6)nc54)cc3)CC2)n1.

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

The InChIKey is YDRFBIQUXQKVSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30N10/c35-21-26-14-18-38-34(40-26)39-25-15-19-43(20-16-25)22-23-8-10-27(11-9-23)44-32(28-7-4-17-37-31(28)36)42-30-13-12-29(41-33(30)44)24-5-2-1-3-6-24/h1-14,17-18,25H,15-16,19-20,22H2,(H2,36,37)(H,38,39,40).

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

2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile has a molecular weight of 578.68 g/mol, XLogP of 5.47, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-4-carbonitrile is sourced from PubChem (CID 171494176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).