6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

C16H13BrF3N5O2 — CID 172625983

IUPAC6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(C(F)(F)F)c2c(C(N)=O)c(N)n(-c3c(Br)ccc(O)c3C)c2n1
InChIInChI=1S/C16H13BrF3N5O2/c1-5-8(26)4-3-7(17)11(5)25-13(21)10(14(22)27)9-12(16(18,19)20)23-6(2)24-15(9)25/h3-4,26H,21H2,1-2H3,(H2,22,27)
InChIKeyYHCIIHKOWAKZDE-UHFFFAOYSA-N
MW444.21 g/mol
LogP3.21
Rot. Bonds2

About 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide

6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (PubChem CID 172625983) has the molecular formula C16H13BrF3N5O2 and a molecular weight of 444.21 g/mol. Its IUPAC name is 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.

Molecular Properties

Compound Name6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
PubChem CID172625983
Molecular FormulaC16H13BrF3N5O2
Molecular Weight444.21 g/mol
Exact Mass443.02
IUPAC Name6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
SMILESCc1nc(C(F)(F)F)c2c(C(N)=O)c(N)n(-c3c(Br)ccc(O)c3C)c2n1
InChIInChI=1S/C16H13BrF3N5O2/c1-5-8(26)4-3-7(17)11(5)25-13(21)10(14(22)27)9-12(16(18,19)20)23-6(2)24-15(9)25/h3-4,26H,21H2,1-2H3,(H2,22,27)
InChIKeyYHCIIHKOWAKZDE-UHFFFAOYSA-N
XLogP3.21
TPSA120.05 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.21
LogP ≤ 53.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Lunresertib
CID 156869388
6-Amino-2-ethenyl-5-(3-hydroxy-2,6-dimethylphenyl)-3-(trifluoromethyl)pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 156869538
2-Amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633905
6-Amino-2-(2-fluoropropan-2-yl)-5-(3-hydroxy-2,6-dimethylphenyl)-3-methylpyrrolo[2,3-b]pyrazine-7-carboxamide
CID 168755278
6-(Difluoromethyl)-7-(3-hydroxy-2,6-dimethylphenyl)-2-methylpyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 170638049
2-Amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633870
2-Amino-5-bromo-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633896
2-Amino-1-(3-fluoro-5-hydroxy-2,6-dimethylphenyl)-6-methyl-5-(trifluoromethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633921
2-Amino-1-(4-fluoro-3-hydroxy-2,6-dimethylphenyl)-5,6-dimethylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 171633926
2-Amino-5-cyano-1-[3-hydroxy-6-methyl-2-(trifluoromethyl)phenyl]-6-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 172134619
2-Amino-6-cyano-1-[3-hydroxy-6-methyl-2-(trifluoromethyl)phenyl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 172134701
2-Amino-6-cyano-1-[3-hydroxy-2-methyl-6-(trifluoromethyl)phenyl]-5-methylpyrrolo[2,3-b]pyridine-3-carboxamide
CID 172134708

Frequently Asked Questions

What is the IUPAC name of 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The IUPAC name of 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide (CID 172625983) is 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide.
What is the SMILES notation for 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The canonical SMILES for 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is Cc1nc(C(F)(F)F)c2c(C(N)=O)c(N)n(-c3c(Br)ccc(O)c3C)c2n1.
What is the InChIKey of 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
The InChIKey is YHCIIHKOWAKZDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrF3N5O2/c1-5-8(26)4-3-7(17)11(5)25-13(21)10(14(22)27)9-12(16(18,19)20)23-6(2)24-15(9)25/h3-4,26H,21H2,1-2H3,(H2,22,27).
What are the key properties of 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide?
6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide has a molecular weight of 444.21 g/mol, XLogP of 3.21, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-7-(6-bromo-3-hydroxy-2-methylphenyl)-2-methyl-4-(trifluoromethyl)pyrrolo[2,3-d]pyrimidine-5-carboxamide is sourced from PubChem (CID 172625983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).