6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C33H35ClN8OS2 — CID 89406377

About 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 89406377) has the molecular formula C33H35ClN8OS2 and a molecular weight of 659.29 g/mol. Its IUPAC name is 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 89406377
• Molecular Formula: C33H35ClN8OS2
• Molecular Weight: 659.29 g/mol
• Exact Mass: 658.21
• IUPAC Name: 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSN1CCC(n2c(=O)c(-c3ccc(-c4nncs4)cc3Cl)cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc32)CC1
• InChI: InChI=1S/C33H35ClN8OS2/c1-40-13-3-4-23(19-40)21-5-8-25(9-6-21)37-33-35-18-24-16-28(27-10-7-22(17-29(27)34)31-39-36-20-45-31)32(43)42(30(24)38-33)26-11-14-41(44-2)15-12-26/h5-10,16-18,20,23,26H,3-4,11-15,19H2,1-2H3,(H,35,37,38)
• InChIKey: XKXYSPGCHIGPJG-UHFFFAOYSA-N
• XLogP: 7.10
• TPSA: 92.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	659.29
LogP ≤ 5	7.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 89406377) is 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is CSN1CCC(n2c(=O)c(-c3ccc(-c4nncs4)cc3Cl)cc3cnc(Nc4ccc(C5CCCN(C)C5)cc4)nc32)CC1.

What is the InChIKey of 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is XKXYSPGCHIGPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35ClN8OS2/c1-40-13-3-4-23(19-40)21-5-8-25(9-6-21)37-33-35-18-24-16-28(27-10-7-22(17-29(27)34)31-39-36-20-45-31)32(43)42(30(24)38-33)26-11-14-41(44-2)15-12-26/h5-10,16-18,20,23,26H,3-4,11-15,19H2,1-2H3,(H,35,37,38).

What are the key properties of 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 659.29 g/mol, XLogP of 7.10, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-chloro-4-(1,3,4-thiadiazol-2-yl)phenyl]-2-[4-(1-methylpiperidin-3-yl)anilino]-8-(1-methylsulfanylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 89406377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).