(E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

C29H41N7O3 — CID 90053178

About (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide

(E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (PubChem CID 90053178) has the molecular formula C29H41N7O3 and a molecular weight of 535.69 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• PubChem CID: 90053178
• Molecular Formula: C29H41N7O3
• Molecular Weight: 535.69 g/mol
• Exact Mass: 535.33
• IUPAC Name: (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide
• SMILES: CCCNc1ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c(Nc2ccc(OC)cc2)n1
• InChI: InChI=1S/C29H41N7O3/c1-7-18-31-29-32-21-23(27(34-29)33-24-14-16-25(39-6)17-15-24)12-9-8-10-19-30-28(38)22(2)36(5)26(37)13-11-20-35(3)4/h11,13-17,21-22H,7-8,10,18-20H2,1-6H3,(H,30,38)(H2,31,32,33,34)/b13-11+/t22-/m0/s1
• InChIKey: KSNCDXFTPDCWAD-SDNYCIMKSA-N
• XLogP: 3.26
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.69
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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 (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide?

The IUPAC name of (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide (CID 90053178) is (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide.

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

The canonical SMILES for (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is CCCNc1ncc(C#CCCCNC(=O)[C@H](C)N(C)C(=O)/C=C/CN(C)C)c(Nc2ccc(OC)cc2)n1.

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

The InChIKey is KSNCDXFTPDCWAD-SDNYCIMKSA-N. The full InChI is InChI=1S/C29H41N7O3/c1-7-18-31-29-32-21-23(27(34-29)33-24-14-16-25(39-6)17-15-24)12-9-8-10-19-30-28(38)22(2)36(5)26(37)13-11-20-35(3)4/h11,13-17,21-22H,7-8,10,18-20H2,1-6H3,(H,30,38)(H2,31,32,33,34)/b13-11+/t22-/m0/s1.

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

(E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide has a molecular weight of 535.69 g/mol, XLogP of 3.26, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-N-[(2S)-1-[5-[4-(4-methoxyanilino)-2-(propylamino)pyrimidin-5-yl]pent-4-ynylamino]-1-oxopropan-2-yl]-N-methylbut-2-enamide is sourced from PubChem (CID 90053178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).