4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid

C14H11ClN4O2 — CID 110430703

IUPAC4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3cc(C(=O)O)ccc3Cl)ncnc2[nH]1
InChIInChI=1S/C14H11ClN4O2/c1-7-4-9-12(18-7)16-6-17-13(9)19-11-5-8(14(20)21)2-3-10(11)15/h2-6H,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyUOQJXSLDUZBQSG-UHFFFAOYSA-N
MW302.72 g/mol
LogP3.36
Rot. Bonds3

About 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid

4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 110430703) has the molecular formula C14H11ClN4O2 and a molecular weight of 302.72 g/mol. Its IUPAC name is 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID110430703
Molecular FormulaC14H11ClN4O2
Molecular Weight302.72 g/mol
Exact Mass302.06
IUPAC Name4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1cc2c(Nc3cc(C(=O)O)ccc3Cl)ncnc2[nH]1
InChIInChI=1S/C14H11ClN4O2/c1-7-4-9-12(18-7)16-6-17-13(9)19-11-5-8(14(20)21)2-3-10(11)15/h2-6H,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyUOQJXSLDUZBQSG-UHFFFAOYSA-N
XLogP3.36
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.72
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid with MolForge

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Related Compounds

4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 110430514
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
4-[[5-amino-6-[2-chloro-5-(trifluoromethyl)anilino]pyrimidin-4-yl]amino]benzoic acid
CID 22541316
5-amino-6-(2-chloro-5-methoxyanilino)pyridine-3-carboxylic acid
CID 81440060
5-amino-6-(5-bromo-2-chloroanilino)pyridine-3-carboxylic acid
CID 81439419
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846
ethyl 3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430634
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
4-chloro-3-[(6-methyl-2-oxo-1H-pyridine-3-carbonyl)amino]benzoic acid
CID 104772643
4-chloro-3-(2-hydroxyanilino)benzoic acid
CID 82537358
N-(2,6-difluorophenyl)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430319

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 110430703) is 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1cc2c(Nc3cc(C(=O)O)ccc3Cl)ncnc2[nH]1.
What is the InChIKey of 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is UOQJXSLDUZBQSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN4O2/c1-7-4-9-12(18-7)16-6-17-13(9)19-11-5-8(14(20)21)2-3-10(11)15/h2-6H,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 302.72 g/mol, XLogP of 3.36, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 110430703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).