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

C34H31N11O — CID 171495109

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171495109) has the molecular formula C34H31N11O and a molecular weight of 609.70 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171495109
• Molecular Formula: C34H31N11O
• Molecular Weight: 609.70 g/mol
• Exact Mass: 609.27
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: COc1cc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)ccn1
• InChI: InChI=1S/C34H31N11O/c1-46-31-19-23(10-15-38-31)27-8-9-28-34(41-27)45(33(42-28)26-3-2-14-39-32(26)36)25-6-4-22(5-7-25)21-44-17-12-24(13-18-44)40-29-11-16-37-30(20-35)43-29/h2-11,14-16,19,24H,12-13,17-18,21H2,1H3,(H2,36,39)(H,37,40,43)
• InChIKey: WSHPFTHITSVZBR-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 156.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.70
LogP ≤ 5	4.87
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-(2-methoxy-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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171495109) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-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-(2-methoxy-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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is COc1cc(-c2ccc3nc(-c4cccnc4N)n(-c4ccc(CN5CCC(Nc6ccnc(C#N)n6)CC5)cc4)c3n2)ccn1.

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

The InChIKey is WSHPFTHITSVZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31N11O/c1-46-31-19-23(10-15-38-31)27-8-9-28-34(41-27)45(33(42-28)26-3-2-14-39-32(26)36)25-6-4-22(5-7-25)21-44-17-12-24(13-18-44)40-29-11-16-37-30(20-35)43-29/h2-11,14-16,19,24H,12-13,17-18,21H2,1H3,(H2,36,39)(H,37,40,43).

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(2-methoxy-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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 609.70 g/mol, XLogP of 4.87, 8 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-(2-methoxy-4-pyridinyl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).