N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C26H39N9O3 — CID 90052635

About N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 90052635) has the molecular formula C26H39N9O3 and a molecular weight of 525.66 g/mol. Its IUPAC name is N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 90052635
• Molecular Formula: C26H39N9O3
• Molecular Weight: 525.66 g/mol
• Exact Mass: 525.32
• IUPAC Name: N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CNC(=O)/C=C/CN(C)C
• InChI: InChI=1S/C26H39N9O3/c1-4-11-29-24-21(18-33-26(34-24)31-16-10-20-8-14-27-15-9-20)25(38)30-13-6-12-28-23(37)19-32-22(36)7-5-17-35(2)3/h5,7-9,14-15,18H,4,6,10-13,16-17,19H2,1-3H3,(H,28,37)(H,30,38)(H,32,36)(H2,29,31,33,34)/b7-5+
• InChIKey: CYFHLSLEHVOJIH-FNORWQNLSA-N
• XLogP: 0.82
• TPSA: 153.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.66
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 90052635) is N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

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

The canonical SMILES for N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)NCCCNC(=O)CNC(=O)/C=C/CN(C)C.

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

The InChIKey is CYFHLSLEHVOJIH-FNORWQNLSA-N. The full InChI is InChI=1S/C26H39N9O3/c1-4-11-29-24-21(18-33-26(34-24)31-16-10-20-8-14-27-15-9-20)25(38)30-13-6-12-28-23(37)19-32-22(36)7-5-17-35(2)3/h5,7-9,14-15,18H,4,6,10-13,16-17,19H2,1-3H3,(H,28,37)(H,30,38)(H,32,36)(H2,29,31,33,34)/b7-5+.

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

N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 525.66 g/mol, XLogP of 0.82, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[[(E)-4-(dimethylamino)but-2-enoyl]amino]acetyl]amino]propyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 90052635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).