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

C34H28N12 — CID 171494524

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494524) has the molecular formula C34H28N12 and a molecular weight of 604.68 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494524
• Molecular Formula: C34H28N12
• Molecular Weight: 604.68 g/mol
• Exact Mass: 604.26
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccncc6C#N)nc54)cc3)CC2)n1
• InChI: InChI=1S/C34H28N12/c35-18-23-20-38-14-9-26(23)28-7-8-29-34(42-28)46(33(43-29)27-2-1-13-40-32(27)37)25-5-3-22(4-6-25)21-45-16-11-24(12-17-45)41-30-10-15-39-31(19-36)44-30/h1-10,13-15,20,24H,11-12,16-17,21H2,(H2,37,40)(H,39,41,44)
• InChIKey: REEBXWQKNAZAQH-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 171.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.68
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494524) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)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-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(-c6ccncc6C#N)nc54)cc3)CC2)n1.

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

The InChIKey is REEBXWQKNAZAQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H28N12/c35-18-23-20-38-14-9-26(23)28-7-8-29-34(42-28)46(33(43-29)27-2-1-13-40-32(27)37)25-5-3-22(4-6-25)21-45-16-11-24(12-17-45)41-30-10-15-39-31(19-36)44-30/h1-10,13-15,20,24H,11-12,16-17,21H2,(H2,37,40)(H,39,41,44).

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

4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 604.68 g/mol, XLogP of 4.74, 7 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(3-cyano-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).