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

C15H14N4O2 — CID 110430514

IUPAC4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1cc2c(NCc3ccc(C(=O)O)cc3)ncnc2[nH]1
InChIInChI=1S/C15H14N4O2/c1-9-6-12-13(17-8-18-14(12)19-9)16-7-10-2-4-11(5-3-10)15(20)21/h2-6,8H,7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyQQOLQHTYEINGSH-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.58
Rot. Bonds4

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

4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (PubChem CID 110430514) has the molecular formula C15H14N4O2 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
PubChem CID110430514
Molecular FormulaC15H14N4O2
Molecular Weight282.30 g/mol
Exact Mass282.11
IUPAC Name4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
SMILESCc1cc2c(NCc3ccc(C(=O)O)cc3)ncnc2[nH]1
InChIInChI=1S/C15H14N4O2/c1-9-6-12-13(17-8-18-14(12)19-9)16-7-10-2-4-11(5-3-10)15(20)21/h2-6,8H,7H2,1H3,(H,20,21)(H2,16,17,18,19)
InChIKeyQQOLQHTYEINGSH-UHFFFAOYSA-N
XLogP2.58
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

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Related Compounds

4-[[(6-methyl-2-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid
CID 91960995
4-chloro-3-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]benzoic acid
CID 110430703
4-tert-butyl-N-[[4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]methyl]benzamide
CID 169203987
6-methyl-N-(pyridin-3-ylmethyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430201
N-[2-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]acetamide
CID 110430172
2-methyl-2-[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]propan-1-ol
CID 110430143
N-[(2,6-dimethoxyphenyl)methyl]-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 164985861
6-methyl-N-(2-methylpropyl)-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430105
4-[[(5-methylpyrimidin-2-yl)amino]methyl]benzoic acid
CID 55163403
4-[[(2-methylpyrazolo[1,5-a]pyrazin-4-yl)amino]methyl]benzoic acid
CID 104729300
N-butyl-6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 110430104
4-[[(6-chloropyrimidin-4-yl)amino]methyl]benzoic acid
CID 153383994

Frequently Asked Questions

What is the IUPAC name of 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The IUPAC name of 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid (CID 110430514) is 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The canonical SMILES for 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is Cc1cc2c(NCc3ccc(C(=O)O)cc3)ncnc2[nH]1.
What is the InChIKey of 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
The InChIKey is QQOLQHTYEINGSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O2/c1-9-6-12-13(17-8-18-14(12)19-9)16-7-10-2-4-11(5-3-10)15(20)21/h2-6,8H,7H2,1H3,(H,20,21)(H2,16,17,18,19).
What are the key properties of 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid?
4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid has a molecular weight of 282.30 g/mol, XLogP of 2.58, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]methyl]benzoic acid is sourced from PubChem (CID 110430514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).