1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea

C23H20N6O3 — CID 67219021

IUPAC1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C23H20N6O3/c1-13(30)14-6-8-16(9-7-14)27-23(32)28-17-5-3-4-15(10-17)20(31)18-11-29(2)22-19(18)21(24)25-12-26-22/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,32)
InChIKeyPILXFQYAFYPJFZ-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.63
Rot. Bonds5

About 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea

1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea (PubChem CID 67219021) has the molecular formula C23H20N6O3 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea.

Molecular Properties

Compound Name1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
PubChem CID67219021
Molecular FormulaC23H20N6O3
Molecular Weight428.45 g/mol
Exact Mass428.16
IUPAC Name1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea
SMILESCC(=O)c1ccc(NC(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1
InChIInChI=1S/C23H20N6O3/c1-13(30)14-6-8-16(9-7-14)27-23(32)28-17-5-3-4-15(10-17)20(31)18-11-29(2)22-19(18)21(24)25-12-26-22/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,32)
InChIKeyPILXFQYAFYPJFZ-UHFFFAOYSA-N
XLogP3.63
TPSA132.00 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-phenylurea
CID 67219113
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chlorophenyl)urea
CID 68907412
1-[3-(4-amino-7-propan-2-ylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2,6-difluorophenyl)urea
CID 10095290
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(3,5-difluorophenyl)urea
CID 68903840
N-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-methoxybenzenesulfonamide
CID 67219893
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-(4-chloro-2-methylphenyl)urea
CID 68908358
N-[3-[(5-benzoyl-7-methylpyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetamide
CID 58327692
1-[4-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)-3-methylphenyl]-3-(4-methylphenyl)urea
CID 166025001
1-[5-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)-3-pyridinyl]-3-cyclohexylurea
CID 68907389
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(4-methoxyphenyl)urea
CID 67219455
1-[3-(4-amino-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(3,4-dimethylphenyl)urea
CID 67219500
1-[3-(4-amino-7-cyclopentylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]-3-(2-ethoxyphenyl)urea
CID 67219588

Frequently Asked Questions

What is the IUPAC name of 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea?
The IUPAC name of 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea (CID 67219021) is 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea.
What is the SMILES notation for 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea?
The canonical SMILES for 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea is CC(=O)c1ccc(NC(=O)Nc2cccc(C(=O)c3cn(C)c4ncnc(N)c34)c2)cc1.
What is the InChIKey of 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea?
The InChIKey is PILXFQYAFYPJFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O3/c1-13(30)14-6-8-16(9-7-14)27-23(32)28-17-5-3-4-15(10-17)20(31)18-11-29(2)22-19(18)21(24)25-12-26-22/h3-12H,1-2H3,(H2,24,25,26)(H2,27,28,32).
What are the key properties of 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea?
1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea has a molecular weight of 428.45 g/mol, XLogP of 3.63, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-acetylphenyl)-3-[3-(4-amino-7-methylpyrrolo[2,3-d]pyrimidine-5-carbonyl)phenyl]urea is sourced from PubChem (CID 67219021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).