4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

C14H18N4O2 — CID 122060059

IUPAC4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC2CCC(C(=O)O)CC2)c2cc[nH]c2n1
InChIInChI=1S/C14H18N4O2/c1-8-16-12-11(6-7-15-12)13(17-8)18-10-4-2-9(3-5-10)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyISCWAEPNKPXXLT-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.32
Rot. Bonds3

About 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid

4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 122060059) has the molecular formula C14H18N4O2 and a molecular weight of 274.32 g/mol. Its IUPAC name is 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID122060059
Molecular FormulaC14H18N4O2
Molecular Weight274.32 g/mol
Exact Mass274.14
IUPAC Name4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCc1nc(NC2CCC(C(=O)O)CC2)c2cc[nH]c2n1
InChIInChI=1S/C14H18N4O2/c1-8-16-12-11(6-7-15-12)13(17-8)18-10-4-2-9(3-5-10)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,19,20)(H2,15,16,17,18)
InChIKeyISCWAEPNKPXXLT-UHFFFAOYSA-N
XLogP2.32
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid (CID 122060059) is 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is Cc1nc(NC2CCC(C(=O)O)CC2)c2cc[nH]c2n1.
What is the InChIKey of 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is ISCWAEPNKPXXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O2/c1-8-16-12-11(6-7-15-12)13(17-8)18-10-4-2-9(3-5-10)14(19)20/h6-7,9-10H,2-5H2,1H3,(H,19,20)(H2,15,16,17,18).
What are the key properties of 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid?
4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 274.32 g/mol, XLogP of 2.32, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 122060059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).