2-methoxy-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

C33H30N8O — CID 11577612

About 2-methoxy-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-methoxy-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 (PubChem CID 11577612) has the molecular formula C33H30N8O and a molecular weight of 554.66 g/mol. Its IUPAC name is 2-methoxy-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.

Molecular Properties

• Compound Name: 2-methoxy-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
• PubChem CID: 11577612
• Molecular Formula: C33H30N8O
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.25
• IUPAC Name: 2-methoxy-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
• SMILES: COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1
• InChI: InChI=1S/C33H30N8O/c1-42-33-35-20-26-19-27(23-7-3-2-4-8-23)29(36-30(26)38-33)24-12-10-22(11-13-24)21-41-17-14-25(15-18-41)31-37-32(40-39-31)28-9-5-6-16-34-28/h2-13,16,19-20,25H,14-15,17-18,21H2,1H3,(H,37,39,40)
• InChIKey: VOHKPPOYXDJURU-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 105.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-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?

The IUPAC name of 2-methoxy-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 (CID 11577612) is 2-methoxy-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.

What is the SMILES notation for 2-methoxy-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?

The canonical SMILES for 2-methoxy-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 is COc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6ccccn6)n[nH]5)CC4)cc3)nc2n1.

What is the InChIKey of 2-methoxy-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?

The InChIKey is VOHKPPOYXDJURU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30N8O/c1-42-33-35-20-26-19-27(23-7-3-2-4-8-23)29(36-30(26)38-33)24-12-10-22(11-13-24)21-41-17-14-25(15-18-41)31-37-32(40-39-31)28-9-5-6-16-34-28/h2-13,16,19-20,25H,14-15,17-18,21H2,1H3,(H,37,39,40).

What are the key properties of 2-methoxy-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-methoxy-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 has a molecular weight of 554.66 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxy-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 is sourced from PubChem (CID 11577612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).