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

C32H32N10O — CID 171494473

About 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)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-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (PubChem CID 171494473) has the molecular formula C32H32N10O and a molecular weight of 572.68 g/mol. Its IUPAC name is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-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-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• PubChem CID: 171494473
• Molecular Formula: C32H32N10O
• Molecular Weight: 572.68 g/mol
• Exact Mass: 572.28
• IUPAC Name: 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6CCOC6)nc54)cc3)CC2)n1
• InChI: InChI=1S/C32H32N10O/c33-18-29-35-14-9-28(40-29)37-23-10-15-41(16-11-23)19-21-3-5-24(6-4-21)42-31(25-2-1-13-36-30(25)34)39-27-8-7-26(38-32(27)42)22-12-17-43-20-22/h1-9,13-14,22-23H,10-12,15-17,19-20H2,(H2,34,36)(H,35,37,40)
• InChIKey: WJDFJDHTOLCOKL-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 143.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.68
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-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-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile (CID 171494473) is 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-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-(2-amino-3-pyridinyl)-5-(oxolan-3-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-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is N#Cc1nccc(NC2CCN(Cc3ccc(-n4c(-c5cccnc5N)nc5ccc(C6CCOC6)nc54)cc3)CC2)n1.

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

The InChIKey is WJDFJDHTOLCOKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N10O/c33-18-29-35-14-9-28(40-29)37-23-10-15-41(16-11-23)19-21-3-5-24(6-4-21)42-31(25-2-1-13-36-30(25)34)39-27-8-7-26(38-32(27)42)22-12-17-43-20-22/h1-9,13-14,22-23H,10-12,15-17,19-20H2,(H2,34,36)(H,35,37,40).

What are the key properties of 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)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-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile has a molecular weight of 572.68 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[1-[[4-[2-(2-amino-3-pyridinyl)-5-(oxolan-3-yl)imidazo[4,5-b]pyridin-3-yl]phenyl]methyl]piperidin-4-yl]amino]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171494473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).