N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

C34H45N9O4 — CID 148683748

About N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide

N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (PubChem CID 148683748) has the molecular formula C34H45N9O4 and a molecular weight of 643.79 g/mol. Its IUPAC name is N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• PubChem CID: 148683748
• Molecular Formula: C34H45N9O4
• Molecular Weight: 643.79 g/mol
• Exact Mass: 643.36
• IUPAC Name: N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide
• SMILES: CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CCC(=O)/C=C/CN2CCN(CCO)CC2)c1
• InChI: InChI=1S/C34H45N9O4/c1-2-13-36-32-30(25-38-34(41-32)37-16-12-26-10-14-35-15-11-26)33(47)40-28-6-3-5-27(24-28)39-31(46)9-8-29(45)7-4-17-42-18-20-43(21-19-42)22-23-44/h3-7,10-11,14-15,24-25,44H,2,8-9,12-13,16-23H2,1H3,(H,39,46)(H,40,47)(H2,36,37,38,41)/b7-4+
• InChIKey: NSCVOIVKGFGQOR-QPJJXVBHSA-N
• XLogP: 3.05
• TPSA: 164.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.79
LogP ≤ 5	3.05
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The IUPAC name of N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide (CID 148683748) is N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide.

What is the SMILES notation for N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The canonical SMILES for N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is CCCNc1nc(NCCc2ccncc2)ncc1C(=O)Nc1cccc(NC(=O)CCC(=O)/C=C/CN2CCN(CCO)CC2)c1.

What is the InChIKey of N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

The InChIKey is NSCVOIVKGFGQOR-QPJJXVBHSA-N. The full InChI is InChI=1S/C34H45N9O4/c1-2-13-36-32-30(25-38-34(41-32)37-16-12-26-10-14-35-15-11-26)33(47)40-28-6-3-5-27(24-28)39-31(46)9-8-29(45)7-4-17-42-18-20-43(21-19-42)22-23-44/h3-7,10-11,14-15,24-25,44H,2,8-9,12-13,16-23H2,1H3,(H,39,46)(H,40,47)(H2,36,37,38,41)/b7-4+.

What are the key properties of N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide?

N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide has a molecular weight of 643.79 g/mol, XLogP of 3.05, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[(E)-7-[4-(2-hydroxyethyl)piperazin-1-yl]-4-oxohept-5-enoyl]amino]phenyl]-4-(propylamino)-2-(2-pyridin-4-ylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 148683748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).