N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

C25H24Cl3N7O2 — CID 162643045

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (PubChem CID 162643045) has the molecular formula C25H24Cl3N7O2 and a molecular weight of 560.87 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
• PubChem CID: 162643045
• Molecular Formula: C25H24Cl3N7O2
• Molecular Weight: 560.87 g/mol
• Exact Mass: 559.11
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide
• SMILES: C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3Cl)ncc2Cl)c1
• InChI: InChI=1S/C25H24Cl3N7O2/c1-15(26)24(37)31-18-5-3-4-17(12-18)30-23-21(28)14-29-25(33-23)32-22-7-6-19(13-20(22)27)35-10-8-34(9-11-35)16(2)36/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H2,29,30,32,33)
• InChIKey: QCVDNFRXLOQNGM-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 102.49 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.87
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide (CID 162643045) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is C=C(Cl)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3Cl)ncc2Cl)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

The InChIKey is QCVDNFRXLOQNGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24Cl3N7O2/c1-15(26)24(37)31-18-5-3-4-17(12-18)30-23-21(28)14-29-25(33-23)32-22-7-6-19(13-20(22)27)35-10-8-34(9-11-35)16(2)36/h3-7,12-14H,1,8-11H2,2H3,(H,31,37)(H2,29,30,32,33).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide?

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide has a molecular weight of 560.87 g/mol, XLogP of 5.63, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-chloroanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-chloroprop-2-enamide is sourced from PubChem (CID 162643045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).