N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

C28H32FN9O — CID 70878546

About N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (PubChem CID 70878546) has the molecular formula C28H32FN9O and a molecular weight of 529.62 g/mol. Its IUPAC name is N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

Molecular Properties

• Compound Name: N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• PubChem CID: 70878546
• Molecular Formula: C28H32FN9O
• Molecular Weight: 529.62 g/mol
• Exact Mass: 529.27
• IUPAC Name: N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide
• SMILES: Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(CF)c2)cc1Nc1nccn1-c1cc(N)ncn1
• InChI: InChI=1S/C28H32FN9O/c1-19-3-6-23(14-24(19)35-28-31-7-8-38(28)26-15-25(30)32-18-33-26)34-27(39)20-4-5-21(22(13-20)16-29)17-37-11-9-36(2)10-12-37/h3-8,13-15,18H,9-12,16-17H2,1-2H3,(H,31,35)(H,34,39)(H2,30,32,33)
• InChIKey: ANPDVDZJIXEXIE-UHFFFAOYSA-N
• XLogP: 3.77
• TPSA: 117.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.62
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The IUPAC name of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide (CID 70878546) is N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide.

What is the SMILES notation for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The canonical SMILES for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is Cc1ccc(NC(=O)c2ccc(CN3CCN(C)CC3)c(CF)c2)cc1Nc1nccn1-c1cc(N)ncn1.

What is the InChIKey of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

The InChIKey is ANPDVDZJIXEXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN9O/c1-19-3-6-23(14-24(19)35-28-31-7-8-38(28)26-15-25(30)32-18-33-26)34-27(39)20-4-5-21(22(13-20)16-29)17-37-11-9-36(2)10-12-37/h3-8,13-15,18H,9-12,16-17H2,1-2H3,(H,31,35)(H,34,39)(H2,30,32,33).

What are the key properties of N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide?

N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide has a molecular weight of 529.62 g/mol, XLogP of 3.77, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[1-(6-aminopyrimidin-4-yl)imidazol-2-yl]amino]-4-methylphenyl]-3-(fluoromethyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide is sourced from PubChem (CID 70878546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).