(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide

C28H40FN7O2 — CID 156766422

About (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide (PubChem CID 156766422) has the molecular formula C28H40FN7O2 and a molecular weight of 525.67 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 156766422
• Molecular Formula: C28H40FN7O2
• Molecular Weight: 525.67 g/mol
• Exact Mass: 525.32
• IUPAC Name: (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide
• SMILES: CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCN[C@@H](O)[C@H](C)N(C)C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C28H40FN7O2/c1-6-16-30-26-22(20-32-28(34-26)33-24-14-10-13-23(29)19-24)12-8-7-9-17-31-27(38)21(2)36(5)25(37)15-11-18-35(3)4/h10-11,13-15,19-21,27,31,38H,6-7,9,16-18H2,1-5H3,(H2,30,32,33,34)/b15-11+/t21-,27-/m0/s1
• InChIKey: ZXKATIJQKMJWLE-IQKVCBNYSA-N
• XLogP: 3.19
• TPSA: 105.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.67
LogP ≤ 5	3.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', '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-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide (CID 156766422) is (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide.

What is the SMILES notation for (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide?

The canonical SMILES for (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide is CCCNc1nc(Nc2cccc(F)c2)ncc1C#CCCCN[C@@H](O)[C@H](C)N(C)C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide?

The InChIKey is ZXKATIJQKMJWLE-IQKVCBNYSA-N. The full InChI is InChI=1S/C28H40FN7O2/c1-6-16-30-26-22(20-32-28(34-26)33-24-14-10-13-23(29)19-24)12-8-7-9-17-31-27(38)21(2)36(5)25(37)15-11-18-35(3)4/h10-11,13-15,19-21,27,31,38H,6-7,9,16-18H2,1-5H3,(H2,30,32,33,34)/b15-11+/t21-,27-/m0/s1.

What are the key properties of (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide?

(E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 525.67 g/mol, XLogP of 3.19, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[(1S,2S)-1-[5-[2-(3-fluoroanilino)-4-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-hydroxypropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 156766422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).