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

C34H30F3N9O2 — CID 11158062

IUPAC4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)n4ccc5c(Nc6cccc(N(C)C)c6)ncnc54)c3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H30F3N9O2/c1-20-17-45(19-40-20)26-14-22(13-23(15-26)34(35,36)37)32(47)42-28-9-6-10-29(21(28)2)43-33(48)46-12-11-27-30(38-18-39-31(27)46)41-24-7-5-8-25(16-24)44(3)4/h5-19H,1-4H3,(H,42,47)(H,43,48)(H,38,39,41)
InChIKeyPCDGESIQXPGJGA-UHFFFAOYSA-N
MW653.67 g/mol
LogP7.39
Rot. Bonds7

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

4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11158062) has the molecular formula C34H30F3N9O2 and a molecular weight of 653.67 g/mol. Its IUPAC name is 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11158062
Molecular FormulaC34H30F3N9O2
Molecular Weight653.67 g/mol
Exact Mass653.25
IUPAC Name4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)n4ccc5c(Nc6cccc(N(C)C)c6)ncnc54)c3C)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H30F3N9O2/c1-20-17-45(19-40-20)26-14-22(13-23(15-26)34(35,36)37)32(47)42-28-9-6-10-29(21(28)2)43-33(48)46-12-11-27-30(38-18-39-31(27)46)41-24-7-5-8-25(16-24)44(3)4/h5-19H,1-4H3,(H,42,47)(H,43,48)(H,38,39,41)
InChIKeyPCDGESIQXPGJGA-UHFFFAOYSA-N
XLogP7.39
TPSA122.00 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.67
LogP ≤ 57.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The IUPAC name of 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11158062) is 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[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-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The canonical SMILES for 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is Cc1cn(-c2cc(C(=O)Nc3cccc(NC(=O)n4ccc5c(Nc6cccc(N(C)C)c6)ncnc54)c3C)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
The InChIKey is PCDGESIQXPGJGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H30F3N9O2/c1-20-17-45(19-40-20)26-14-22(13-23(15-26)34(35,36)37)32(47)42-28-9-6-10-29(21(28)2)43-33(48)46-12-11-27-30(38-18-39-31(27)46)41-24-7-5-8-25(16-24)44(3)4/h5-19H,1-4H3,(H,42,47)(H,43,48)(H,38,39,41).
What are the key properties of 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide has a molecular weight of 653.67 g/mol, XLogP of 7.39, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)anilino]-N-[2-methyl-3-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide is sourced from PubChem (CID 11158062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).