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

C34H29F3N8O3 — CID 11388192

IUPAC4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(C(C)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H29F3N8O3/c1-19-7-8-26(42-32(47)23-11-24(34(35,36)37)14-27(13-23)44-16-20(2)40-18-44)15-29(19)43-33(48)45-10-9-28-30(38-17-39-31(28)45)41-25-6-4-5-22(12-25)21(3)46/h4-18,21,46H,1-3H3,(H,42,47)(H,43,48)(H,38,39,41)
InChIKeyVPNKGBSMPKBIAY-UHFFFAOYSA-N
MW654.65 g/mol
LogP7.38
Rot. Bonds7

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

4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (PubChem CID 11388192) has the molecular formula C34H29F3N8O3 and a molecular weight of 654.65 g/mol. Its IUPAC name is 4-[3-(1-hydroxyethyl)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 Name4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
PubChem CID11388192
Molecular FormulaC34H29F3N8O3
Molecular Weight654.65 g/mol
Exact Mass654.23
IUPAC Name4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide
SMILESCc1cn(-c2cc(C(=O)Nc3ccc(C)c(NC(=O)n4ccc5c(Nc6cccc(C(C)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C34H29F3N8O3/c1-19-7-8-26(42-32(47)23-11-24(34(35,36)37)14-27(13-23)44-16-20(2)40-18-44)15-29(19)43-33(48)45-10-9-28-30(38-17-39-31(28)45)41-25-6-4-5-22(12-25)21(3)46/h4-18,21,46H,1-3H3,(H,42,47)(H,43,48)(H,38,39,41)
InChIKeyVPNKGBSMPKBIAY-UHFFFAOYSA-N
XLogP7.38
TPSA138.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.65
LogP ≤ 57.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[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-(1-hydroxyethyl)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-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide (CID 11388192) is 4-[3-(1-hydroxyethyl)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-(1-hydroxyethyl)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-(1-hydroxyethyl)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)O)c6)ncnc54)c3)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 4-[3-(1-hydroxyethyl)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 VPNKGBSMPKBIAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H29F3N8O3/c1-19-7-8-26(42-32(47)23-11-24(34(35,36)37)14-27(13-23)44-16-20(2)40-18-44)15-29(19)43-33(48)45-10-9-28-30(38-17-39-31(28)45)41-25-6-4-5-22(12-25)21(3)46/h4-18,21,46H,1-3H3,(H,42,47)(H,43,48)(H,38,39,41).
What are the key properties of 4-[3-(1-hydroxyethyl)anilino]-N-[2-methyl-5-[[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)benzoyl]amino]phenyl]pyrrolo[2,3-d]pyrimidine-7-carboxamide?
4-[3-(1-hydroxyethyl)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 654.65 g/mol, XLogP of 7.38, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(1-hydroxyethyl)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 11388192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).