N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide

C27H23BrN6O3 — CID 122512903

IUPACN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cc(Br)cn([C@@H](CO)c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H23BrN6O3/c1-33-13-21(23-24(29)30-15-31-25(23)33)16-7-9-19(10-8-16)32-26(36)20-11-18(28)12-34(27(20)37)22(14-35)17-5-3-2-4-6-17/h2-13,15,22,35H,14H2,1H3,(H,32,36)(H2,29,30,31)/t22-/m0/s1
InChIKeyNOVJKDOFWQUERZ-QFIPXVFZSA-N
MW559.42 g/mol
LogP3.98
Rot. Bonds6

About N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide (PubChem CID 122512903) has the molecular formula C27H23BrN6O3 and a molecular weight of 559.42 g/mol. Its IUPAC name is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide
PubChem CID122512903
Molecular FormulaC27H23BrN6O3
Molecular Weight559.42 g/mol
Exact Mass558.10
IUPAC NameN-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide
SMILESCn1cc(-c2ccc(NC(=O)c3cc(Br)cn([C@@H](CO)c4ccccc4)c3=O)cc2)c2c(N)ncnc21
InChIInChI=1S/C27H23BrN6O3/c1-33-13-21(23-24(29)30-15-31-25(23)33)16-7-9-19(10-8-16)32-26(36)20-11-18(28)12-34(27(20)37)22(14-35)17-5-3-2-4-6-17/h2-13,15,22,35H,14H2,1H3,(H,32,36)(H2,29,30,31)/t22-/m0/s1
InChIKeyNOVJKDOFWQUERZ-QFIPXVFZSA-N
XLogP3.98
TPSA128.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.42
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide with MolForge

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Related Compounds

N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-cyclopropyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 118069693
(2R)-2-(4-amino-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-phenylethanol
CID 44565856
N-[4-[4-amino-7-(1-methylpiperidin-4-yl)pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-2-oxo-1-(2-phenylethyl)pyridine-3-carboxamide
CID 122512830
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-2,5-dioxo-1-phenylspiro[6,8-dihydroquinoline-7,1'-cyclobutane]-3-carboxamide
CID 122512848
5-(4-amino-3-methylphenyl)-7-methylpyrrolo[2,3-d]pyrimidin-4-amine
CID 135198115
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
CID 166025001
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 166169667
[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl] carbamate
CID 155108832
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(2,2-dimethylpropyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 122513328
N-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-2-pyridinyl]-1-(cyclopropylmethyl)-2,5-dioxo-7,8-dihydro-6H-quinoline-3-carboxamide
CID 122512874
N-[4-[4-amino-7-[3-(hydroxymethyl)cyclobutyl]pyrrolo[2,3-d]pyrimidin-5-yl]phenyl]-4,6-dimethyl-2-oxo-1-phenylpyridine-3-carboxamide
CID 122512879
1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The IUPAC name of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide (CID 122512903) is N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide.
What is the SMILES notation for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The canonical SMILES for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide is Cn1cc(-c2ccc(NC(=O)c3cc(Br)cn([C@@H](CO)c4ccccc4)c3=O)cc2)c2c(N)ncnc21.
What is the InChIKey of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide?
The InChIKey is NOVJKDOFWQUERZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H23BrN6O3/c1-33-13-21(23-24(29)30-15-31-25(23)33)16-7-9-19(10-8-16)32-26(36)20-11-18(28)12-34(27(20)37)22(14-35)17-5-3-2-4-6-17/h2-13,15,22,35H,14H2,1H3,(H,32,36)(H2,29,30,31)/t22-/m0/s1.
What are the key properties of N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide?
N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide has a molecular weight of 559.42 g/mol, XLogP of 3.98, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-5-bromo-1-[(1R)-2-hydroxy-1-phenylethyl]-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 122512903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).