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

C28H31F3N8O3 — CID 68703099

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

3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 68703099) has the molecular formula C28H31F3N8O3 and a molecular weight of 584.60 g/mol. Its IUPAC name is 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 68703099
• Molecular Formula: C28H31F3N8O3
• Molecular Weight: 584.60 g/mol
• Exact Mass: 584.25
• IUPAC Name: 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CNCC(O)CO)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C28H31F3N8O3/c1-16-4-5-21(10-23(16)37-26-6-17(2)38-39(26)25-11-24(32-3)34-15-35-25)36-27(42)19-7-18(12-33-13-22(41)14-40)8-20(9-19)28(29,30)31/h4-11,15,22,33,37,40-41H,12-14H2,1-3H3,(H,36,42)(H,32,34,35)
• InChIKey: USZQUOPWXKQILY-UHFFFAOYSA-N
• XLogP: 3.78
• TPSA: 149.25 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.60
LogP ≤ 5	3.78
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 68703099) is 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is CNc1cc(-n2nc(C)cc2Nc2cc(NC(=O)c3cc(CNCC(O)CO)cc(C(F)(F)F)c3)ccc2C)ncn1.

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

The InChIKey is USZQUOPWXKQILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N8O3/c1-16-4-5-21(10-23(16)37-26-6-17(2)38-39(26)25-11-24(32-3)34-15-35-25)36-27(42)19-7-18(12-33-13-22(41)14-40)8-20(9-19)28(29,30)31/h4-11,15,22,33,37,40-41H,12-14H2,1-3H3,(H,36,42)(H,32,34,35).

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

3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 584.60 g/mol, XLogP of 3.78, 11 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2,3-dihydroxypropylamino)methyl]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 68703099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).