N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

C27H28ClF3N8O — CID 68705058

About N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide

N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (PubChem CID 68705058) has the molecular formula C27H28ClF3N8O and a molecular weight of 573.02 g/mol. Its IUPAC name is N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 68705058
• Molecular Formula: C27H28ClF3N8O
• Molecular Weight: 573.02 g/mol
• Exact Mass: 572.20
• IUPAC Name: N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CNC(C)C)cc(C(F)(F)F)c3)ccc2Cl)ncn1
• InChI: InChI=1S/C27H28ClF3N8O/c1-15(2)33-13-17-8-18(10-19(9-17)27(29,30)31)26(40)36-20-5-6-21(28)22(11-20)37-25-7-16(3)38-39(25)24-12-23(32-4)34-14-35-24/h5-12,14-15,33,37H,13H2,1-4H3,(H,36,40)(H,32,34,35)
• InChIKey: MODUEXUJHJSKGV-UHFFFAOYSA-N
• XLogP: 6.18
• TPSA: 108.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.02
LogP ≤ 5	6.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide (CID 68705058) is N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CNC(C)C)cc(C(F)(F)F)c3)ccc2Cl)ncn1.

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

The InChIKey is MODUEXUJHJSKGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClF3N8O/c1-15(2)33-13-17-8-18(10-19(9-17)27(29,30)31)26(40)36-20-5-6-21(28)22(11-20)37-25-7-16(3)38-39(25)24-12-23(32-4)34-14-35-24/h5-12,14-15,33,37H,13H2,1-4H3,(H,36,40)(H,32,34,35).

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

N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide has a molecular weight of 573.02 g/mol, XLogP of 6.18, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-chloro-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-3-[(propan-2-ylamino)methyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68705058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).