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

C26H28BrN7O3 — CID 141482950

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

N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide (PubChem CID 141482950) has the molecular formula C26H28BrN7O3 and a molecular weight of 566.46 g/mol. Its IUPAC name is N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
• PubChem CID: 141482950
• Molecular Formula: C26H28BrN7O3
• Molecular Weight: 566.46 g/mol
• Exact Mass: 565.14
• IUPAC Name: N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide
• SMILES: C=CC(=O)Nc1cccc(Nc2ncc(Br)c(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)n2)c1
• InChI: InChI=1S/C26H28BrN7O3/c1-4-24(36)29-18-6-5-7-19(14-18)30-26-28-16-21(27)25(32-26)31-22-9-8-20(15-23(22)37-3)34-12-10-33(11-13-34)17(2)35/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,36)(H2,28,30,31,32)
• InChIKey: VHBDGDZYBSQVCF-UHFFFAOYSA-N
• XLogP: 4.53
• 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	566.46
LogP ≤ 5	4.53
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-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide?

The IUPAC name of N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide (CID 141482950) is N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide.

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

The canonical SMILES for N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide is C=CC(=O)Nc1cccc(Nc2ncc(Br)c(Nc3ccc(N4CCN(C(C)=O)CC4)cc3OC)n2)c1.

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

The InChIKey is VHBDGDZYBSQVCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN7O3/c1-4-24(36)29-18-6-5-7-19(14-18)30-26-28-16-21(27)25(32-26)31-22-9-8-20(15-23(22)37-3)34-12-10-33(11-13-34)17(2)35/h4-9,14-16H,1,10-13H2,2-3H3,(H,29,36)(H2,28,30,31,32).

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

N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide has a molecular weight of 566.46 g/mol, XLogP of 4.53, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[4-(4-acetylpiperazin-1-yl)-2-methoxyanilino]-5-bromopyrimidin-2-yl]amino]phenyl]prop-2-enamide is sourced from PubChem (CID 141482950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).