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

C16H16N4O2 — CID 110430640

IUPAC3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
SMILESCc1nc(Nc2cc(C(=O)O)ccc2C)c2cc(C)[nH]c2n1
InChIInChI=1S/C16H16N4O2/c1-8-4-5-11(16(21)22)7-13(8)20-15-12-6-9(2)17-14(12)18-10(3)19-15/h4-7H,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyNTMDARHOMUQWOU-UHFFFAOYSA-N
MW296.33 g/mol
LogP3.32
Rot. Bonds3

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

3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid (PubChem CID 110430640) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
PubChem CID110430640
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid
SMILESCc1nc(Nc2cc(C(=O)O)ccc2C)c2cc(C)[nH]c2n1
InChIInChI=1S/C16H16N4O2/c1-8-4-5-11(16(21)22)7-13(8)20-15-12-6-9(2)17-14(12)18-10(3)19-15/h4-7H,1-3H3,(H,21,22)(H2,17,18,19,20)
InChIKeyNTMDARHOMUQWOU-UHFFFAOYSA-N
XLogP3.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 53.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430519
N-[3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylphenyl]acetamide
CID 110430765
2,6-dimethyl-N-(2-methylphenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430273
4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430703
N-(5-chloro-2-methylphenyl)-6-methyl-2-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110431209
4-methyl-3-(quinazolin-4-ylamino)benzoic acid
CID 110434771
4-methyl-3-[[2-(trifluoromethyl)quinazolin-4-yl]amino]benzoic acid
CID 735192
butyl 4-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoate
CID 110431097
3-[(2-chloro-6,7-dimethoxyquinazolin-4-yl)amino]-4-methylbenzoic acid
CID 22692970
3-[2-(5-carboxy-2-methylphenyl)hydrazinyl]-4-methylbenzoic acid
CID 134880122
2,6-dimethyl-N-[4-(trifluoromethyl)phenyl]-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430726
4-methyl-3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
CID 110434846

Frequently Asked Questions

What is the IUPAC name of 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid?
The IUPAC name of 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid (CID 110430640) is 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid is Cc1nc(Nc2cc(C(=O)O)ccc2C)c2cc(C)[nH]c2n1.
What is the InChIKey of 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid?
The InChIKey is NTMDARHOMUQWOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-8-4-5-11(16(21)22)7-13(8)20-15-12-6-9(2)17-14(12)18-10(3)19-15/h4-7H,1-3H3,(H,21,22)(H2,17,18,19,20).
What are the key properties of 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid?
3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid has a molecular weight of 296.33 g/mol, XLogP of 3.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,6-dimethyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-4-methylbenzoic acid is sourced from PubChem (CID 110430640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).