4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

C20H15N5O3 — CID 177257040

IUPAC4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]cc(C(=O)O)c23)cc1
InChIInChI=1S/C20H15N5O3/c26-19(25-13-4-2-1-3-5-13)12-6-8-14(9-7-12)24-18-16-15(20(27)28)10-21-17(16)22-11-23-18/h1-11H,(H,25,26)(H,27,28)(H2,21,22,23,24)
InChIKeyFQWVSCARLLOWSQ-UHFFFAOYSA-N
MW373.37 g/mol
LogP3.65
Rot. Bonds5

About 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid

4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (PubChem CID 177257040) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
PubChem CID177257040
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Name4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid
SMILESO=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]cc(C(=O)O)c23)cc1
InChIInChI=1S/C20H15N5O3/c26-19(25-13-4-2-1-3-5-13)12-6-8-14(9-7-12)24-18-16-15(20(27)28)10-21-17(16)22-11-23-18/h1-11H,(H,25,26)(H,27,28)(H2,21,22,23,24)
InChIKeyFQWVSCARLLOWSQ-UHFFFAOYSA-N
XLogP3.65
TPSA120.00 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-phenylurea
CID 58327711
[4-(3-aminoanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 53258567
3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzaldehyde
CID 58327778
4-[4-[[(3R,6S)-6-(hydroxymethyl)oxan-3-yl]amino]-7H-pyrrolo[2,3-d]pyrimidine-5-carbonyl]-N-phenylbenzamide
CID 134283153
N-(4-anilinophenyl)-4-benzamidobenzamide
CID 52560314
N-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-pyridin-3-ylpropanamide
CID 58327733
N-[4-[(6-amino-5-formylpyrimidin-4-yl)amino]phenyl]benzamide
CID 86658970
N-(4-anilinophenyl)-4-carbamothioylbenzamide
CID 60559112
N-methyl-3-[[5-(2-methylbenzoyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzamide
CID 58327706
2-anilino-5H-pyrrolo[2,3-b]pyrazine-7-carboxylic acid
CID 89453154
naphthalen-1-yl-[4-(3-phenylanilino)-7H-pyrrolo[2,3-d]pyrimidin-5-yl]methanone
CID 58327687
N-(4-anilinophenyl)-4-phenylbenzamide
CID 3363408

Frequently Asked Questions

What is the IUPAC name of 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid (CID 177257040) is 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is O=C(Nc1ccccc1)c1ccc(Nc2ncnc3[nH]cc(C(=O)O)c23)cc1.
What is the InChIKey of 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
The InChIKey is FQWVSCARLLOWSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N5O3/c26-19(25-13-4-2-1-3-5-13)12-6-8-14(9-7-12)24-18-16-15(20(27)28)10-21-17(16)22-11-23-18/h1-11H,(H,25,26)(H,27,28)(H2,21,22,23,24).
What are the key properties of 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid?
4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid has a molecular weight of 373.37 g/mol, XLogP of 3.65, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(phenylcarbamoyl)anilino]-7H-pyrrolo[2,3-d]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 177257040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).