N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

C27H31N7O3 — CID 67978331

About N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (PubChem CID 67978331) has the molecular formula C27H31N7O3 and a molecular weight of 501.59 g/mol. Its IUPAC name is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 67978331
• Molecular Formula: C27H31N7O3
• Molecular Weight: 501.59 g/mol
• Exact Mass: 501.25
• IUPAC Name: N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C)c1
• InChI: InChI=1S/C27H31N7O3/c1-5-25(36)29-20-7-6-8-21(15-20)30-26-18(2)17-28-27(32-26)31-23-10-9-22(16-24(23)37-4)34-13-11-33(12-14-34)19(3)35/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,36)(H2,28,30,31,32)
• InChIKey: ROUXGGAVZHXHTF-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 111.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	501.59
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

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-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide (CID 67978331) is N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide.

What is the SMILES notation for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The canonical SMILES for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2nc(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)ncc2C)c1.

What is the InChIKey of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

The InChIKey is ROUXGGAVZHXHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N7O3/c1-5-25(36)29-20-7-6-8-21(15-20)30-26-18(2)17-28-27(32-26)31-23-10-9-22(16-24(23)37-4)34-13-11-33(12-14-34)19(3)35/h5-10,15-17H,1,11-14H2,2-4H3,(H,29,36)(H2,28,30,31,32).

What are the key properties of N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide?

N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide has a molecular weight of 501.59 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[2-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-methylpyrimidin-4-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 67978331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).