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

C25H25F3N8O — CID 25057284

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

N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (PubChem CID 25057284) has the molecular formula C25H25F3N8O and a molecular weight of 510.52 g/mol. Its IUPAC name is N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 25057284
• Molecular Formula: C25H25F3N8O
• Molecular Weight: 510.52 g/mol
• Exact Mass: 510.21
• IUPAC Name: N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(NC)cc2N(C)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C25H25F3N8O/c1-15-8-9-18(33-24(37)16-6-5-7-17(10-16)25(26,27)28)11-19(15)35(4)23-13-21(30-3)34-36(23)22-12-20(29-2)31-14-32-22/h5-14H,1-4H3,(H,30,34)(H,33,37)(H,29,31,32)
• InChIKey: RHVQIMFRRTXJTP-UHFFFAOYSA-N
• XLogP: 5.09
• TPSA: 100.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.52
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide (CID 25057284) is N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is CNc1cc(-n2nc(NC)cc2N(C)c2cc(NC(=O)c3cccc(C(F)(F)F)c3)ccc2C)ncn1.

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

The InChIKey is RHVQIMFRRTXJTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25F3N8O/c1-15-8-9-18(33-24(37)16-6-5-7-17(10-16)25(26,27)28)11-19(15)35(4)23-13-21(30-3)34-36(23)22-12-20(29-2)31-14-32-22/h5-14H,1-4H3,(H,30,34)(H,33,37)(H,29,31,32).

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

N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 510.52 g/mol, XLogP of 5.09, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-methyl-3-[methyl-[3-(methylamino)-1-[6-(methylamino)pyrimidin-4-yl]pyrazol-5-yl]amino]phenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 25057284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).