5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

C33H29N7OS — CID 11606613

About 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole

5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (PubChem CID 11606613) has the molecular formula C33H29N7OS and a molecular weight of 571.71 g/mol. Its IUPAC name is 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

Molecular Properties

• Compound Name: 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
• PubChem CID: 11606613
• Molecular Formula: C33H29N7OS
• Molecular Weight: 571.71 g/mol
• Exact Mass: 571.22
• IUPAC Name: 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole
• SMILES: CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1
• InChI: InChI=1S/C33H29N7OS/c1-42-33-35-20-27-18-28(23-6-3-2-4-7-23)29(36-30(27)38-33)24-11-9-22(10-12-24)21-40-16-13-25(14-17-40)32-37-31(39-41-32)26-8-5-15-34-19-26/h2-12,15,18-20,25H,13-14,16-17,21H2,1H3
• InChIKey: FMXCGIWWQFOSTJ-UHFFFAOYSA-N
• XLogP: 6.91
• TPSA: 93.72 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	571.71
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The IUPAC name of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole (CID 11606613) is 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole.

What is the SMILES notation for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The canonical SMILES for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is CSc1ncc2cc(-c3ccccc3)c(-c3ccc(CN4CCC(c5nc(-c6cccnc6)no5)CC4)cc3)nc2n1.

What is the InChIKey of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

The InChIKey is FMXCGIWWQFOSTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7OS/c1-42-33-35-20-27-18-28(23-6-3-2-4-7-23)29(36-30(27)38-33)24-11-9-22(10-12-24)21-40-16-13-25(14-17-40)32-37-31(39-41-32)26-8-5-15-34-19-26/h2-12,15,18-20,25H,13-14,16-17,21H2,1H3.

What are the key properties of 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole?

5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole has a molecular weight of 571.71 g/mol, XLogP of 6.91, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[[4-(2-methylsulfanyl-6-phenylpyrido[2,3-d]pyrimidin-7-yl)phenyl]methyl]piperidin-4-yl]-3-pyridin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 11606613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).