6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile

C33H27N9 — CID 11504922

About 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile

6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile (PubChem CID 11504922) has the molecular formula C33H27N9 and a molecular weight of 549.64 g/mol. Its IUPAC name is 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile.

Molecular Properties

• Compound Name: 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile
• PubChem CID: 11504922
• Molecular Formula: C33H27N9
• Molecular Weight: 549.64 g/mol
• Exact Mass: 549.24
• IUPAC Name: 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile
• SMILES: N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1
• InChI: InChI=1S/C33H27N9/c34-19-29-36-20-26-18-27(23-6-2-1-3-7-23)30(38-31(26)37-29)24-11-9-22(10-12-24)21-42-16-13-25(14-17-42)32-39-33(41-40-32)28-8-4-5-15-35-28/h1-12,15,18,20,25H,13-14,16-17,21H2,(H,39,40,41)
• InChIKey: CCGWIBJBGYEFLK-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 120.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.64
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile?

The IUPAC name of 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile (CID 11504922) is 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile.

What is the SMILES notation for 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile?

The canonical SMILES for 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile is N#Cc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1.

What is the InChIKey of 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile?

The InChIKey is CCGWIBJBGYEFLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N9/c34-19-29-36-20-26-18-27(23-6-2-1-3-7-23)30(38-31(26)37-29)24-11-9-22(10-12-24)21-42-16-13-25(14-17-42)32-39-33(41-40-32)28-8-4-5-15-35-28/h1-12,15,18,20,25H,13-14,16-17,21H2,(H,39,40,41).

What are the key properties of 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile?

6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile has a molecular weight of 549.64 g/mol, XLogP of 5.79, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-phenyl-7-[4-[[4-(3-pyridin-2-yl-1H-1,2,4-triazol-5-yl)piperidin-1-yl]methyl]phenyl]pyrido[2,3-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 11504922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).