N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C32H42N10O3 — CID 90052000

About N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90052000) has the molecular formula C32H42N10O3 and a molecular weight of 614.76 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 90052000
• Molecular Formula: C32H42N10O3
• Molecular Weight: 614.76 g/mol
• Exact Mass: 614.34
• IUPAC Name: N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/CN2CCN(C)CC2)c1
• InChI: InChI=1S/C32H42N10O3/c1-3-12-34-30-27(22-37-32(40-30)35-15-11-24-9-13-33-14-10-24)31(45)39-26-7-4-6-25(21-26)38-29(44)23-36-28(43)8-5-16-42-19-17-41(2)18-20-42/h4-10,13-14,21-22H,3,11-12,15-20,23H2,1-2H3,(H,36,43)(H,38,44)(H,39,45)(H2,34,35,37,40)/b8-5+
• InChIKey: BPAVOMFAZZGTJE-VMPITWQZSA-N
• XLogP: 2.46
• TPSA: 156.51 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.76
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90052000) is N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CNC(=O)/C=C/CN2CCN(C)CC2)c1.

What is the InChIKey of N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The InChIKey is BPAVOMFAZZGTJE-VMPITWQZSA-N. The full InChI is InChI=1S/C32H42N10O3/c1-3-12-34-30-27(22-37-32(40-30)35-15-11-24-9-13-33-14-10-24)31(45)39-26-7-4-6-25(21-26)38-29(44)23-36-28(43)8-5-16-42-19-17-41(2)18-20-42/h4-10,13-14,21-22H,3,11-12,15-20,23H2,1-2H3,(H,36,43)(H,38,44)(H,39,45)(H2,34,35,37,40)/b8-5+.

What are the key properties of N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 614.76 g/mol, XLogP of 2.46, 15 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[(E)-4-(4-methylpiperazin-1-yl)but-2-enoyl]amino]acetyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).