N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

C₃₆H₄₀FN₇O₄S₂ — CID 159545055

About N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide

N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (PubChem CID 159545055) has the molecular formula C₃₆H₄₀FN₇O₄S₂ and a molecular weight of 717.89 g/mol. Its IUPAC name is N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

Molecular Properties

• Compound Name: N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• PubChem CID: 159545055
• Molecular Formula: C₃₆H₄₀FN₇O₄S₂
• Molecular Weight: 717.89 g/mol
• Exact Mass: 717.26
• IUPAC Name: N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide
• SMILES: C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1
• InChI: InChI=1S/C36H40FN7O4S2/c1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29/h5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41)
• InChIKey: SIDYSZQEWPYUMH-UHFFFAOYSA-N
• XLogP: 4.87
• TPSA: 129.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	717.89
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The IUPAC name of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide (CID 159545055) is N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide.

What is the SMILES notation for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The canonical SMILES for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is C=S(=O)(c1ccccc1)c1ccc(-c2cc3cnc(Nc4ccc(NC5CCCN(C)C5)cc4)nc3n(CCN(C)S(C)(=O)=O)c2=O)c(F)c1.

What is the InChIKey of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

The InChIKey is SIDYSZQEWPYUMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H40FN7O4S2/c1-42-18-8-9-28(24-42)39-26-12-14-27(15-13-26)40-36-38-23-25-21-32(35(45)44(34(25)41-36)20-19-43(2)50(4,47)48)31-17-16-30(22-33(31)37)49(3,46)29-10-6-5-7-11-29/h5-7,10-17,21-23,28,39H,3,8-9,18-20,24H2,1-2,4H3,(H,38,40,41).

What are the key properties of N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide?

N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide has a molecular weight of 717.89 g/mol, XLogP of 4.87, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[6-[2-fluoro-4-(methylidene-oxo-phenyl-λ6-sulfanyl)phenyl]-2-[4-[(1-methylpiperidin-3-yl)amino]anilino]-7-oxopyrido[2,3-d]pyrimidin-8-yl]ethyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 159545055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159545055 — identifiers, structure, computed properties (public domain)

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