(E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

C29H35N7O2 — CID 159213999

About (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide

(E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 159213999) has the molecular formula C29H35N7O2 and a molecular weight of 513.65 g/mol. Its IUPAC name is (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• PubChem CID: 159213999
• Molecular Formula: C29H35N7O2
• Molecular Weight: 513.65 g/mol
• Exact Mass: 513.29
• IUPAC Name: (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide
• SMILES: CNc1nc(Nc2ccc(C#N)cc2)ncc1C#CC1CC(CC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1
• InChI: InChI=1S/C29H35N7O2/c1-20(36(5)27(38)7-6-14-35(3)4)26(37)17-23-15-22(16-23)8-11-24-19-32-29(34-28(24)31-2)33-25-12-9-21(18-30)10-13-25/h6-7,9-10,12-13,19-20,22-23H,14-17H2,1-5H3,(H2,31,32,33,34)/b7-6+/t20-,22?,23?/m0/s1
• InChIKey: KQVMIGJNFBABQP-IIKTXCBWSA-N
• XLogP: 3.44
• TPSA: 114.25 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 159213999) is (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide.

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

The canonical SMILES for (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is CNc1nc(Nc2ccc(C#N)cc2)ncc1C#CC1CC(CC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)C1.

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

The InChIKey is KQVMIGJNFBABQP-IIKTXCBWSA-N. The full InChI is InChI=1S/C29H35N7O2/c1-20(36(5)27(38)7-6-14-35(3)4)26(37)17-23-15-22(16-23)8-11-24-19-32-29(34-28(24)31-2)33-25-12-9-21(18-30)10-13-25/h6-7,9-10,12-13,19-20,22-23H,14-17H2,1-5H3,(H2,31,32,33,34)/b7-6+/t20-,22?,23?/m0/s1.

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

(E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 513.65 g/mol, XLogP of 3.44, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[(2S)-4-[3-[2-[2-(4-cyanoanilino)-4-(methylamino)pyrimidin-5-yl]ethynyl]cyclobutyl]-3-oxobutan-2-yl]-4-(dimethylamino)-N-methylbut-2-enamide is sourced from PubChem (CID 159213999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).