(E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide

C29H38FN7O2 — CID 148616474

About (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide (PubChem CID 148616474) has the molecular formula C29H38FN7O2 and a molecular weight of 535.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 148616474
• Molecular Formula: C29H38FN7O2
• Molecular Weight: 535.67 g/mol
• Exact Mass: 535.31
• IUPAC Name: (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide
• SMILES: CCCNc1nc(Nc2ccnc(F)c2)ncc1C#CC1CC(CC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C29H38FN7O2/c1-6-12-32-28-23(19-33-29(35-28)34-24-11-13-31-26(30)18-24)10-9-21-15-22(16-21)17-25(38)20(2)37(5)27(39)8-7-14-36(3)4/h7-8,11,13,18-22H,6,12,14-17H2,1-5H3,(H2,31,32,33,34,35)/b8-7+/t20-,21?,22?/m0/s1
• InChIKey: NFJYDLGTHBNISI-VKNYCIJTSA-N
• XLogP: 3.88
• TPSA: 103.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.67
LogP ≤ 5	3.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide (CID 148616474) is (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide is CCCNc1nc(Nc2ccnc(F)c2)ncc1C#CC1CC(CC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1.

What is the InChIKey of (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide?

The InChIKey is NFJYDLGTHBNISI-VKNYCIJTSA-N. The full InChI is InChI=1S/C29H38FN7O2/c1-6-12-32-28-23(19-33-29(35-28)34-24-11-13-31-26(30)18-24)10-9-21-15-22(16-21)17-25(38)20(2)37(5)27(39)8-7-14-36(3)4/h7-8,11,13,18-22H,6,12,14-17H2,1-5H3,(H2,31,32,33,34,35)/b8-7+/t20-,21?,22?/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide?

(E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide has a molecular weight of 535.67 g/mol, XLogP of 3.88, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[(2S)-4-[3-[2-[2-[(2-fluoro-4-pyridinyl)amino]-4-(propylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 148616474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).