4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

C33H27F3N8O2 — CID 11411029

About 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide

4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11411029) has the molecular formula C33H27F3N8O2 and a molecular weight of 624.63 g/mol. Its IUPAC name is 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

• Compound Name: 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11411029
• Molecular Formula: C33H27F3N8O2
• Molecular Weight: 624.63 g/mol
• Exact Mass: 624.22
• IUPAC Name: 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cc1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1
• InChI: InChI=1S/C33H27F3N8O2/c1-19-5-4-6-24(11-19)40-29-27-9-10-44(30(27)38-17-37-29)32(46)42-28-15-25(8-7-20(28)2)41-31(45)22-12-23(33(34,35)36)14-26(13-22)43-16-21(3)39-18-43/h4-18H,1-3H3,(H,41,45)(H,42,46)(H,37,38,40)
• InChIKey: NMILQUSRDCKFFI-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 118.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.63
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The IUPAC name of 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11411029) is 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

What is the SMILES notation for 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The canonical SMILES for 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cccc(Nc2ncnc3c2ccn3C(=O)Nc2cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc2C)c1.

What is the InChIKey of 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

The InChIKey is NMILQUSRDCKFFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27F3N8O2/c1-19-5-4-6-24(11-19)40-29-27-9-10-44(30(27)38-17-37-29)32(46)42-28-15-25(8-7-20(28)2)41-31(45)22-12-23(33(34,35)36)14-26(13-22)43-16-21(3)39-18-43/h4-18H,1-3H3,(H,41,45)(H,42,46)(H,37,38,40).

What are the key properties of 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?

4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 624.63 g/mol, XLogP of 7.64, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-methylanilino)-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11411029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).