4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile

C34H29N11 — CID 171495817

About 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile

4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile (PubChem CID 171495817) has the molecular formula C34H29N11 and a molecular weight of 591.68 g/mol. Its IUPAC name is 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile
• PubChem CID: 171495817
• Molecular Formula: C34H29N11
• Molecular Weight: 591.68 g/mol
• Exact Mass: 591.26
• IUPAC Name: 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile
• SMILES: N#Cc1ncnc(N2CC3(CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)C2)n1
• InChI: InChI=1S/C34H29N11/c35-17-29-38-22-39-33(42-29)44-20-34(21-44)14-16-43(19-34)18-23-8-10-25(11-9-23)45-31(26-7-4-15-37-30(26)36)41-28-13-12-27(40-32(28)45)24-5-2-1-3-6-24/h1-13,15,22H,14,16,18-21H2,(H2,36,37)
• InChIKey: ALOCUJIHBJYVKL-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 138.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	591.68
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile?

The IUPAC name of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile (CID 171495817) is 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile.

What is the SMILES notation for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile?

The canonical SMILES for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile is N#Cc1ncnc(N2CC3(CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)C2)n1.

What is the InChIKey of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile?

The InChIKey is ALOCUJIHBJYVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29N11/c35-17-29-38-22-39-33(42-29)44-20-34(21-44)14-16-43(19-34)18-23-8-10-25(11-9-23)45-31(26-7-4-15-37-30(26)36)41-28-13-12-27(40-32(28)45)24-5-2-1-3-6-24/h1-13,15,22H,14,16,18-21H2,(H2,36,37).

What are the key properties of 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile?

4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile has a molecular weight of 591.68 g/mol, XLogP of 4.50, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[7-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,7-diazaspiro[3.4]octan-2-yl]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 171495817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).