3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide

C33H32FN7O2 — CID 135331281

About 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide

3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide (PubChem CID 135331281) has the molecular formula C33H32FN7O2 and a molecular weight of 577.66 g/mol. Its IUPAC name is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide.

Molecular Properties

• Compound Name: 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
• PubChem CID: 135331281
• Molecular Formula: C33H32FN7O2
• Molecular Weight: 577.66 g/mol
• Exact Mass: 577.26
• IUPAC Name: 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide
• SMILES: Cc1cc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)on1
• InChI: InChI=1S/C33H32FN7O2/c1-21-4-5-24(19-30(21)38-33-35-11-10-29(37-33)23-6-8-26(34)9-7-23)32(42)36-27-17-25(31-16-22(2)39-43-31)18-28(20-27)41-14-12-40(3)13-15-41/h4-11,16-20H,12-15H2,1-3H3,(H,36,42)(H,35,37,38)
• InChIKey: FNKRKFBRFHMPBO-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 99.42 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.66
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?

The IUPAC name of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide (CID 135331281) is 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide.

What is the SMILES notation for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?

The canonical SMILES for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide is Cc1cc(-c2cc(NC(=O)c3ccc(C)c(Nc4nccc(-c5ccc(F)cc5)n4)c3)cc(N3CCN(C)CC3)c2)on1.

What is the InChIKey of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?

The InChIKey is FNKRKFBRFHMPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FN7O2/c1-21-4-5-24(19-30(21)38-33-35-11-10-29(37-33)23-6-8-26(34)9-7-23)32(42)36-27-17-25(31-16-22(2)39-43-31)18-28(20-27)41-14-12-40(3)13-15-41/h4-11,16-20H,12-15H2,1-3H3,(H,36,42)(H,35,37,38).

What are the key properties of 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide?

3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide has a molecular weight of 577.66 g/mol, XLogP of 6.30, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[4-(4-fluorophenyl)pyrimidin-2-yl]amino]-4-methyl-N-[3-(3-methyl-1,2-oxazol-5-yl)-5-(4-methylpiperazin-1-yl)phenyl]benzamide is sourced from PubChem (CID 135331281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).