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

C26H27ClFN7O2 — CID 141464431

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

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (PubChem CID 141464431) has the molecular formula C26H27ClFN7O2 and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
• PubChem CID: 141464431
• Molecular Formula: C26H27ClFN7O2
• Molecular Weight: 524.00 g/mol
• Exact Mass: 523.19
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide
• SMILES: C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1
• InChI: InChI=1S/C26H27ClFN7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(27)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)28/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33)
• InChIKey: IYENMUFKHZZNRN-UHFFFAOYSA-N
• XLogP: 5.02
• 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	524.00
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'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)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide (CID 141464431) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide.

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

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is C=C(F)C(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)c(C)c3)ncc2Cl)c1.

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

The InChIKey is IYENMUFKHZZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7O2/c1-16-13-21(7-8-23(16)35-11-9-34(10-12-35)18(3)36)32-26-29-15-22(27)24(33-26)30-19-5-4-6-20(14-19)31-25(37)17(2)28/h4-8,13-15H,2,9-12H2,1,3H3,(H,31,37)(H2,29,30,32,33).

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

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide has a molecular weight of 524.00 g/mol, XLogP of 5.02, 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)-3-methylanilino]-5-chloropyrimidin-4-yl]amino]phenyl]-2-fluoroprop-2-enamide is sourced from PubChem (CID 141464431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).