(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide

C28H36FN7O2 — CID 90053405

About (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide (PubChem CID 90053405) has the molecular formula C28H36FN7O2 and a molecular weight of 521.64 g/mol. Its IUPAC name is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
• PubChem CID: 90053405
• Molecular Formula: C28H36FN7O2
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.29
• IUPAC Name: (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide
• SMILES: CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCNC(=O)[C@@H]1CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C28H36FN7O2/c1-4-15-30-26-21(20-32-28(34-26)33-23-12-8-11-22(29)19-23)10-6-5-7-16-31-27(38)24-14-18-36(24)25(37)13-9-17-35(2)3/h8-9,11-13,19-20,24H,4-5,7,14-18H2,1-3H3,(H,31,38)(H2,30,32,33,34)/b13-9+/t24-/m0/s1
• InChIKey: ZLRVIRJRTFHXIO-JEAXJQIYSA-N
• XLogP: 3.15
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide?

The IUPAC name of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide (CID 90053405) is (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCNC(=O)[C@@H]1CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide?

The InChIKey is ZLRVIRJRTFHXIO-JEAXJQIYSA-N. The full InChI is InChI=1S/C28H36FN7O2/c1-4-15-30-26-21(20-32-28(34-26)33-23-12-8-11-22(29)19-23)10-6-5-7-16-31-27(38)24-14-18-36(24)25(37)13-9-17-35(2)3/h8-9,11-13,19-20,24H,4-5,7,14-18H2,1-3H3,(H,31,38)(H2,30,32,33,34)/b13-9+/t24-/m0/s1.

What are the key properties of (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide?

(2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 3.15, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(E)-4-(dimethylamino)but-2-enoyl]-N-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynyl]azetidine-2-carboxamide is sourced from PubChem (CID 90053405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).