6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

C37H48N8O5S2 — CID 160515458

About 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one

6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 160515458) has the molecular formula C37H48N8O5S2 and a molecular weight of 748.98 g/mol. Its IUPAC name is 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 160515458
• Molecular Formula: C37H48N8O5S2
• Molecular Weight: 748.98 g/mol
• Exact Mass: 748.32
• IUPAC Name: 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(C)(=O)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCN(C)C6)cc5)nc4n(C4CCN(S(C)(=O)=O)CC4)c3=O)nc2)CC1
• InChI: InChI=1S/C37H48N8O5S2/c1-42-17-5-6-32(25-42)50-31-10-8-29(9-11-31)40-37-39-24-28-22-33(34-12-7-27(23-38-34)26-13-18-43(19-14-26)51(2,3)47)36(46)45(35(28)41-37)30-15-20-44(21-16-30)52(4,48)49/h7-12,22-24,26,30,32H,2,5-6,13-21,25H2,1,3-4H3,(H,39,40,41)
• InChIKey: IUKUEODEVLDNNT-UHFFFAOYSA-N
• XLogP: 4.11
• TPSA: 142.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.98
LogP ≤ 5	4.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one (CID 160515458) is 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is C=S(C)(=O)N1CCC(c2ccc(-c3cc4cnc(Nc5ccc(OC6CCCN(C)C6)cc5)nc4n(C4CCN(S(C)(=O)=O)CC4)c3=O)nc2)CC1.

What is the InChIKey of 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is IUKUEODEVLDNNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H48N8O5S2/c1-42-17-5-6-32(25-42)50-31-10-8-29(9-11-31)40-37-39-24-28-22-33(34-12-7-27(23-38-34)26-13-18-43(19-14-26)51(2,3)47)36(46)45(35(28)41-37)30-15-20-44(21-16-30)52(4,48)49/h7-12,22-24,26,30,32H,2,5-6,13-21,25H2,1,3-4H3,(H,39,40,41).

What are the key properties of 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one?

6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 748.98 g/mol, XLogP of 4.11, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[5-[1-(methyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-2-pyridinyl]-2-[4-(1-methylpiperidin-3-yl)oxyanilino]-8-(1-methylsulfonylpiperidin-4-yl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 160515458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).