4-[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]pyrimidin-2-yl]morpholine

C36H35N9O — CID 11642946

About 4-[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]pyrimidin-2-yl]morpholine

4-[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]pyrimidin-2-yl]morpholine (PubChem CID 11642946) has the molecular formula C36H35N9O and a molecular weight of 609.74 g/mol. Its IUPAC name is 4-[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]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 4-[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]pyrimidin-2-yl]morpholine
• PubChem CID: 11642946
• Molecular Formula: C36H35N9O
• Molecular Weight: 609.74 g/mol
• Exact Mass: 609.30
• IUPAC Name: 4-[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]pyrimidin-2-yl]morpholine
• SMILES: c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1
• InChI: InChI=1S/C36H35N9O/c1-2-6-26(7-3-1)30-22-29-23-38-36(45-18-20-46-21-19-45)41-33(29)39-32(30)27-11-9-25(10-12-27)24-44-16-13-28(14-17-44)34-40-35(43-42-34)31-8-4-5-15-37-31/h1-12,15,22-23,28H,13-14,16-21,24H2,(H,40,42,43)
• InChIKey: JAMBSYYIFVKXOS-UHFFFAOYSA-N
• XLogP: 5.76
• TPSA: 108.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.74
LogP ≤ 5	5.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[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]pyrimidin-2-yl]morpholine?

The IUPAC name of 4-[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]pyrimidin-2-yl]morpholine (CID 11642946) is 4-[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]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 4-[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]pyrimidin-2-yl]morpholine?

The canonical SMILES for 4-[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]pyrimidin-2-yl]morpholine is c1ccc(-c2cc3cnc(N4CCOCC4)nc3nc2-c2ccc(CN3CCC(c4nc(-c5ccccn5)n[nH]4)CC3)cc2)cc1.

What is the InChIKey of 4-[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]pyrimidin-2-yl]morpholine?

The InChIKey is JAMBSYYIFVKXOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35N9O/c1-2-6-26(7-3-1)30-22-29-23-38-36(45-18-20-46-21-19-45)41-33(29)39-32(30)27-11-9-25(10-12-27)24-44-16-13-28(14-17-44)34-40-35(43-42-34)31-8-4-5-15-37-31/h1-12,15,22-23,28H,13-14,16-21,24H2,(H,40,42,43).

What are the key properties of 4-[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]pyrimidin-2-yl]morpholine?

4-[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]pyrimidin-2-yl]morpholine has a molecular weight of 609.74 g/mol, XLogP of 5.76, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[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]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 11642946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).