4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile

C36H33N11 — CID 171494989

About 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile (PubChem CID 171494989) has the molecular formula C36H33N11 and a molecular weight of 619.74 g/mol. Its IUPAC name is 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile.

Molecular Properties

• Compound Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile
• PubChem CID: 171494989
• Molecular Formula: C36H33N11
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.29
• IUPAC Name: 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile
• SMILES: N#Cc1ncnc(N2CCC3(CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)CC2)n1
• InChI: InChI=1S/C36H33N11/c37-21-31-40-24-41-35(44-31)46-19-15-36(16-20-46)14-18-45(23-36)22-25-8-10-27(11-9-25)47-33(28-7-4-17-39-32(28)38)43-30-13-12-29(42-34(30)47)26-5-2-1-3-6-26/h1-13,17,24H,14-16,18-20,22-23H2,(H2,38,39)
• InChIKey: XRSHLETUXQPNMQ-UHFFFAOYSA-N
• XLogP: 5.28
• TPSA: 138.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile?

The IUPAC name of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile (CID 171494989) is 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile.

What is the SMILES notation for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile?

The canonical SMILES for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile is N#Cc1ncnc(N2CCC3(CCN(Cc4ccc(-n5c(-c6cccnc6N)nc6ccc(-c7ccccc7)nc65)cc4)C3)CC2)n1.

What is the InChIKey of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile?

The InChIKey is XRSHLETUXQPNMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H33N11/c37-21-31-40-24-41-35(44-31)46-19-15-36(16-20-46)14-18-45(23-36)22-25-8-10-27(11-9-25)47-33(28-7-4-17-39-32(28)38)43-30-13-12-29(42-34(30)47)26-5-2-1-3-6-26/h1-13,17,24H,14-16,18-20,22-23H2,(H2,38,39).

What are the key properties of 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile?

4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile has a molecular weight of 619.74 g/mol, XLogP of 5.28, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[[4-[2-(2-amino-3-pyridinyl)-5-phenylimidazo[4,5-b]pyridin-3-yl]phenyl]methyl]-2,8-diazaspiro[4.5]decan-8-yl]-1,3,5-triazine-2-carbonitrile is sourced from PubChem (CID 171494989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).