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

C29H34F3N9O — CID 68703958

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

3-[2-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 68703958) has the molecular formula C29H34F3N9O and a molecular weight of 581.65 g/mol. Its IUPAC name is 3-[2-(dimethylamino)ethyl-methylamino]-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-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 68703958
• Molecular Formula: C29H34F3N9O
• Molecular Weight: 581.65 g/mol
• Exact Mass: 581.28
• IUPAC Name: 3-[2-(dimethylamino)ethyl-methylamino]-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(N(C)CCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1
• InChI: InChI=1S/C29H34F3N9O/c1-18-7-8-22(15-24(18)37-27-11-19(2)38-41(27)26-16-25(33-3)34-17-35-26)36-28(42)20-12-21(29(30,31)32)14-23(13-20)40(6)10-9-39(4)5/h7-8,11-17,37H,9-10H2,1-6H3,(H,36,42)(H,33,34,35)
• InChIKey: GBNYHOBLHLNMNU-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 103.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.65
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[2-(dimethylamino)ethyl-methylamino]-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-(dimethylamino)ethyl-methylamino]-N-[4-methyl-3-[[5-methyl-2-[6-(methylamino)pyrimidin-4-yl]pyrazol-3-yl]amino]phenyl]-5-(trifluoromethyl)benzamide (CID 68703958) is 3-[2-(dimethylamino)ethyl-methylamino]-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-(dimethylamino)ethyl-methylamino]-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-(dimethylamino)ethyl-methylamino]-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(N(C)CCN(C)C)cc(C(F)(F)F)c3)ccc2C)ncn1.

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

The InChIKey is GBNYHOBLHLNMNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N9O/c1-18-7-8-22(15-24(18)37-27-11-19(2)38-41(27)26-16-25(33-3)34-17-35-26)36-28(42)20-12-21(29(30,31)32)14-23(13-20)40(6)10-9-39(4)5/h7-8,11-17,37H,9-10H2,1-6H3,(H,36,42)(H,33,34,35).

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

3-[2-(dimethylamino)ethyl-methylamino]-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 581.65 g/mol, XLogP of 5.33, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-(dimethylamino)ethyl-methylamino]-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 68703958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).