4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile

C35H30N10 — CID 171495005

About 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile

4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile (PubChem CID 171495005) has the molecular formula C35H30N10 and a molecular weight of 590.70 g/mol. Its IUPAC name is 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile
• PubChem CID: 171495005
• Molecular Formula: C35H30N10
• Molecular Weight: 590.70 g/mol
• Exact Mass: 590.27
• IUPAC Name: 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile
• SMILES: N#Cc1nccc(N2CC3CCC(C2)N3Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)n1
• InChI: InChI=1S/C35H30N10/c36-19-31-38-18-16-32(42-31)43-21-26-12-13-27(22-43)44(26)20-23-8-10-25(11-9-23)45-34(28-7-4-17-39-33(28)37)41-30-15-14-29(40-35(30)45)24-5-2-1-3-6-24/h1-11,14-18,26-27H,12-13,20-22H2,(H2,37,39)
• InChIKey: DHZBXSIZIBPGFQ-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 125.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.70
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile?

The IUPAC name of 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile (CID 171495005) is 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile.

What is the SMILES notation for 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile?

The canonical SMILES for 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile is N#Cc1nccc(N2CC3CCC(C2)N3Cc2ccc(-n3c(-c4cccnc4N)nc4ccc(-c5ccccc5)nc43)cc2)n1.

What is the InChIKey of 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile?

The InChIKey is DHZBXSIZIBPGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30N10/c36-19-31-38-18-16-32(42-31)43-21-26-12-13-27(22-43)44(26)20-23-8-10-25(11-9-23)45-34(28-7-4-17-39-33(28)37)41-30-15-14-29(40-35(30)45)24-5-2-1-3-6-24/h1-11,14-18,26-27H,12-13,20-22H2,(H2,37,39).

What are the key properties of 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile?

4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile has a molecular weight of 590.70 g/mol, XLogP of 5.25, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-3,8-diazabicyclo[3.2.1]octan-3-yl]pyrimidine-2-carbonitrile is sourced from PubChem (CID 171495005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).