N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

C29H31F3N9O2- — CID 88536138

About N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide

N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 88536138) has the molecular formula C29H31F3N9O2- and a molecular weight of 594.62 g/mol. Its IUPAC name is N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 88536138
• Molecular Formula: C29H31F3N9O2-
• Molecular Weight: 594.62 g/mol
• Exact Mass: 594.26
• IUPAC Name: N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCN([O-])CC3)ncn2)n1
• InChI: InChI=1S/C29H31F3N9O2/c1-19-6-7-23(36-28(42)21-4-3-5-22(15-21)29(30,31)32)16-24(19)37-27-14-20(2)38-41(27)26-17-25(34-18-35-26)33-8-9-39-10-12-40(43)13-11-39/h3-7,14-18,37H,8-13H2,1-2H3,(H,36,42)(H,33,34,35)/q-1
• InChIKey: ISWNZGUKXUODFS-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 126.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.62
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 88536138) is N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The canonical SMILES for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is Cc1cc(Nc2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)n(-c2cc(NCCN3CCN([O-])CC3)ncn2)n1.

What is the InChIKey of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is ISWNZGUKXUODFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31F3N9O2/c1-19-6-7-23(36-28(42)21-4-3-5-22(15-21)29(30,31)32)16-24(19)37-27-14-20(2)38-41(27)26-17-25(34-18-35-26)33-8-9-39-10-12-40(43)13-11-39/h3-7,14-18,37H,8-13H2,1-2H3,(H,36,42)(H,33,34,35)/q-1.

What are the key properties of N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide?

N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 594.62 g/mol, XLogP of 4.82, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[[5-methyl-2-[6-[2-(4-oxidopiperazin-1-yl)ethylamino]pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 88536138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).