2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

C33H35N5O2S2 — CID 161489818

About 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one

2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 161489818) has the molecular formula C33H35N5O2S2 and a molecular weight of 597.81 g/mol. Its IUPAC name is 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 161489818
• Molecular Formula: C33H35N5O2S2
• Molecular Weight: 597.81 g/mol
• Exact Mass: 597.22
• IUPAC Name: 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one
• SMILES: C=S(=O)(CC)c1ccc(C)c(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(Cc3nccs3)c2=O)c1
• InChI: InChI=1S/C33H35N5O2S2/c1-4-42(3,40)27-15-10-22(2)28(19-27)29-18-25-20-35-33(37-31(25)38(32(29)39)21-30-34-16-17-41-30)36-26-13-11-24(12-14-26)23-8-6-5-7-9-23/h10-20,23H,3-9,21H2,1-2H3,(H,35,36,37)
• InChIKey: RXCNCUGQRJXHQZ-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 89.77 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.81
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one (CID 161489818) is 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is C=S(=O)(CC)c1ccc(C)c(-c2cc3cnc(Nc4ccc(C5CCCCC5)cc4)nc3n(Cc3nccs3)c2=O)c1.

What is the InChIKey of 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is RXCNCUGQRJXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35N5O2S2/c1-4-42(3,40)27-15-10-22(2)28(19-27)29-18-25-20-35-33(37-31(25)38(32(29)39)21-30-34-16-17-41-30)36-26-13-11-24(12-14-26)23-8-6-5-7-9-23/h10-20,23H,3-9,21H2,1-2H3,(H,35,36,37).

What are the key properties of 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one?

2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 597.81 g/mol, XLogP of 7.16, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-cyclohexylanilino)-6-[5-(ethyl-methylidene-oxo-λ6-sulfanyl)-2-methylphenyl]-8-(1,3-thiazol-2-ylmethyl)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 161489818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).