6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

C33H44N10O2S — CID 90210726

About 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one

6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210726) has the molecular formula C33H44N10O2S and a molecular weight of 644.85 g/mol. Its IUPAC name is 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• PubChem CID: 90210726
• Molecular Formula: C33H44N10O2S
• Molecular Weight: 644.85 g/mol
• Exact Mass: 644.34
• IUPAC Name: 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one
• SMILES: CSN(C)CCn1c(=O)c(-c2nccn2C2CCCN(C(C)=O)C2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21
• InChI: InChI=1S/C33H44N10O2S/c1-23(44)41-16-5-6-28(22-41)42-17-15-35-31(42)29-20-24-21-36-33(38-30(24)43(32(29)45)19-18-39(2)46-4)37-25-7-9-26(10-8-25)40(3)27-11-13-34-14-12-27/h7-10,15,17,20-21,27-28,34H,5-6,11-14,16,18-19,22H2,1-4H3,(H,36,37,38)
• InChIKey: NFFZHLXAOFRCIH-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 116.45 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.85
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The IUPAC name of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90210726) is 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one.

What is the SMILES notation for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The canonical SMILES for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2nccn2C2CCCN(C(C)=O)C2)cc2cnc(Nc3ccc(N(C)C4CCNCC4)cc3)nc21.

What is the InChIKey of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

The InChIKey is NFFZHLXAOFRCIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H44N10O2S/c1-23(44)41-16-5-6-28(22-41)42-17-15-35-31(42)29-20-24-21-36-33(38-30(24)43(32(29)45)19-18-39(2)46-4)37-25-7-9-26(10-8-25)40(3)27-11-13-34-14-12-27/h7-10,15,17,20-21,27-28,34H,5-6,11-14,16,18-19,22H2,1-4H3,(H,36,37,38).

What are the key properties of 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one?

6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 644.85 g/mol, XLogP of 3.98, 10 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-acetylpiperidin-3-yl)imidazol-2-yl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-[methyl(piperidin-4-yl)amino]anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).