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

C15H14N4O2 — CID 110430519

IUPAC4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)c2cc(C)[nH]c2n1
InChIInChI=1S/C15H14N4O2/c1-8-7-12-13(16-8)17-9(2)18-14(12)19-11-5-3-10(4-6-11)15(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyTYBBYETUAYHMQM-UHFFFAOYSA-N
MW282.30 g/mol
LogP3.02
Rot. Bonds3

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

4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (PubChem CID 110430519) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.

Molecular Properties

Compound Name4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
PubChem CID110430519
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
SMILESCc1nc(Nc2ccc(C(=O)O)cc2)c2cc(C)[nH]c2n1
InChIInChI=1S/C15H14N4O2/c1-8-7-12-13(16-8)17-9(2)18-14(12)19-11-5-3-10(4-6-11)15(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19)
InChIKeyTYBBYETUAYHMQM-UHFFFAOYSA-N
XLogP3.02
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
CID 110430640
propyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110430937
2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430726
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
2,6-dimethyl-N-(4-piperidin-1-ylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430903
N-[3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]acetamide
CID 110430765
methyl 4-[[6-methyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]benzoate
CID 110431226
[4-[[2-(dimethylamino)-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 91960681
2,6-dimethyl-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430273
6-methyl-N-phenyl-2-(trifluoromethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430600
[4-[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-morpholin-4-ylmethanone
CID 91960840
4-[[6-(3,4-dimethylanilino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 113193283

Frequently Asked Questions

What is the IUPAC name of 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The IUPAC name of 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid (CID 110430519) is 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid.
What is the SMILES notation for 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The canonical SMILES for 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is Cc1nc(Nc2ccc(C(=O)O)cc2)c2cc(C)[nH]c2n1.
What is the InChIKey of 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
The InChIKey is TYBBYETUAYHMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-8-7-12-13(16-8)17-9(2)18-14(12)19-11-5-3-10(4-6-11)15(20)21/h3-7H,1-2H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid?
4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 3.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid is sourced from PubChem (CID 110430519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).