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

C16H23N5O2 — CID 134537035

IUPAC2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)CC1C(N(C)c2ncnc3[nH]ccc23)CCN1C(=O)O
InChIInChI=1S/C16H23N5O2/c1-10(2)8-13-12(5-7-21(13)16(22)23)20(3)15-11-4-6-17-14(11)18-9-19-15/h4,6,9-10,12-13H,5,7-8H2,1-3H3,(H,22,23)(H,17,18,19)
InChIKeyWRILTDXQRBJHMH-UHFFFAOYSA-N
MW317.39 g/mol
LogP2.56
Rot. Bonds4

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

2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid (PubChem CID 134537035) has the molecular formula C16H23N5O2 and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
PubChem CID134537035
Molecular FormulaC16H23N5O2
Molecular Weight317.39 g/mol
Exact Mass317.19
IUPAC Name2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid
SMILESCC(C)CC1C(N(C)c2ncnc3[nH]ccc23)CCN1C(=O)O
InChIInChI=1S/C16H23N5O2/c1-10(2)8-13-12(5-7-21(13)16(22)23)20(3)15-11-4-6-17-14(11)18-9-19-15/h4,6,9-10,12-13H,5,7-8H2,1-3H3,(H,22,23)(H,17,18,19)
InChIKeyWRILTDXQRBJHMH-UHFFFAOYSA-N
XLogP2.56
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-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 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid (CID 134537035) is 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid is CC(C)CC1C(N(C)c2ncnc3[nH]ccc23)CCN1C(=O)O.
What is the InChIKey of 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
The InChIKey is WRILTDXQRBJHMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O2/c1-10(2)8-13-12(5-7-21(13)16(22)23)20(3)15-11-4-6-17-14(11)18-9-19-15/h4,6,9-10,12-13H,5,7-8H2,1-3H3,(H,22,23)(H,17,18,19).
What are the key properties of 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid?
2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid has a molecular weight of 317.39 g/mol, XLogP of 2.56, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methylpropyl)-3-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 134537035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).