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

C35H31F3N8O3 — CID 11468011

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

4-[3-(2-hydroxypropan-2-yl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11468011) has the molecular formula C35H31F3N8O3 and a molecular weight of 668.68 g/mol. Its IUPAC name is 4-[3-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• PubChem CID: 11468011
• Molecular Formula: C35H31F3N8O3
• Molecular Weight: 668.68 g/mol
• Exact Mass: 668.25
• IUPAC Name: 4-[3-(2-hydroxypropan-2-yl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
• SMILES: Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(C(C)(C)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
• InChI: InChI=1S/C35H31F3N8O3/c1-20-8-9-26(43-32(47)22-12-24(35(36,37)38)15-27(13-22)45-17-21(2)41-19-45)16-29(20)44-33(48)46-11-10-28-30(39-18-40-31(28)46)42-25-7-5-6-23(14-25)34(3,4)49/h5-19,49H,1-4H3,(H,43,47)(H,44,48)(H,39,40,42)
• InChIKey: WOQKHRKDYWZNEG-UHFFFAOYSA-N
• XLogP: 7.56
• TPSA: 138.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.68
LogP ≤ 5	7.56
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11468011) is 4-[3-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-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-(2-hydroxypropan-2-yl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(C(C)(C)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.

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

The InChIKey is WOQKHRKDYWZNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31F3N8O3/c1-20-8-9-26(43-32(47)22-12-24(35(36,37)38)15-27(13-22)45-17-21(2)41-19-45)16-29(20)44-33(48)46-11-10-28-30(39-18-40-31(28)46)42-25-7-5-6-23(14-25)34(3,4)49/h5-19,49H,1-4H3,(H,43,47)(H,44,48)(H,39,40,42).

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

4-[3-(2-hydroxypropan-2-yl)anilino]-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 668.68 g/mol, XLogP of 7.56, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-(2-hydroxypropan-2-yl)anilino]-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 11468011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).