4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide

C28H25F3N8O2 — CID 24742704

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

4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (PubChem CID 24742704) has the molecular formula C28H25F3N8O2 and a molecular weight of 562.56 g/mol. Its IUPAC name is 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

Molecular Properties

• Compound Name: 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• PubChem CID: 24742704
• Molecular Formula: C28H25F3N8O2
• Molecular Weight: 562.56 g/mol
• Exact Mass: 562.21
• IUPAC Name: 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide
• SMILES: CNc1cc(-c2cncnc2Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3=O)ccc2C)ncn1
• InChI: InChI=1S/C28H25F3N8O2/c1-16-5-6-17(10-20(16)37-26-19(13-33-14-36-26)21-12-24(32-2)35-15-34-21)27(41)38-22-11-18(28(29,30)31)7-8-23(22)39-9-3-4-25(39)40/h5-8,10-15H,3-4,9H2,1-2H3,(H,38,41)(H,32,34,35)(H,33,36,37)
• InChIKey: ZIXHPXFDJRMTEV-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 125.03 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.56
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide (CID 24742704) is 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide.

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

The canonical SMILES for 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is CNc1cc(-c2cncnc2Nc2cc(C(=O)Nc3cc(C(F)(F)F)ccc3N3CCCC3=O)ccc2C)ncn1.

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

The InChIKey is ZIXHPXFDJRMTEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N8O2/c1-16-5-6-17(10-20(16)37-26-19(13-33-14-36-26)21-12-24(32-2)35-15-34-21)27(41)38-22-11-18(28(29,30)31)7-8-23(22)39-9-3-4-25(39)40/h5-8,10-15H,3-4,9H2,1-2H3,(H,38,41)(H,32,34,35)(H,33,36,37).

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

4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide has a molecular weight of 562.56 g/mol, XLogP of 5.43, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-methyl-3-[[5-[6-(methylamino)pyrimidin-4-yl]pyrimidin-4-yl]amino]-N-[2-(2-oxopyrrolidin-1-yl)-5-(trifluoromethyl)phenyl]benzamide is sourced from PubChem (CID 24742704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).