(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

C30H34FN7O — CID 146609953

About (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide

(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (PubChem CID 146609953) has the molecular formula C30H34FN7O and a molecular weight of 527.65 g/mol. Its IUPAC name is (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
• PubChem CID: 146609953
• Molecular Formula: C30H34FN7O
• Molecular Weight: 527.65 g/mol
• Exact Mass: 527.28
• IUPAC Name: (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide
• SMILES: CCCCc1cc(Nc2ncnc3cnc(NC(=O)/C=C/CN(C)C)cc23)ccc1NCc1cccc(F)c1
• InChI: InChI=1S/C30H34FN7O/c1-4-5-9-22-16-24(12-13-26(22)32-18-21-8-6-10-23(31)15-21)36-30-25-17-28(33-19-27(25)34-20-35-30)37-29(39)11-7-14-38(2)3/h6-8,10-13,15-17,19-20,32H,4-5,9,14,18H2,1-3H3,(H,33,37,39)(H,34,35,36)/b11-7+
• InChIKey: JXPHUQBHCJUKPG-YRNVUSSQSA-N
• XLogP: 5.92
• TPSA: 95.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.65
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?

The IUPAC name of (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide (CID 146609953) is (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide.

What is the SMILES notation for (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?

The canonical SMILES for (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is CCCCc1cc(Nc2ncnc3cnc(NC(=O)/C=C/CN(C)C)cc23)ccc1NCc1cccc(F)c1.

What is the InChIKey of (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?

The InChIKey is JXPHUQBHCJUKPG-YRNVUSSQSA-N. The full InChI is InChI=1S/C30H34FN7O/c1-4-5-9-22-16-24(12-13-26(22)32-18-21-8-6-10-23(31)15-21)36-30-25-17-28(33-19-27(25)34-20-35-30)37-29(39)11-7-14-38(2)3/h6-8,10-13,15-17,19-20,32H,4-5,9,14,18H2,1-3H3,(H,33,37,39)(H,34,35,36)/b11-7+.

What are the key properties of (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide?

(E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide has a molecular weight of 527.65 g/mol, XLogP of 5.92, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[4-[3-butyl-4-[(3-fluorophenyl)methylamino]anilino]pyrido[3,4-d]pyrimidin-6-yl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 146609953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).