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

C12H14N4O2 — CID 122059752

IUPAC(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2CCC[C@H]2C(=O)O)c2cc[nH]c2n1
InChIInChI=1S/C12H14N4O2/c1-7-14-10-8(4-5-13-10)11(15-7)16-6-2-3-9(16)12(17)18/h4-5,9H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)/t9-/m0/s1
InChIKeyIKQICRHYDBHVIT-VIFPVBQESA-N
MW246.27 g/mol
LogP1.32
Rot. Bonds2

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

(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (PubChem CID 122059752) has the molecular formula C12H14N4O2 and a molecular weight of 246.27 g/mol. Its IUPAC name is (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
PubChem CID122059752
Molecular FormulaC12H14N4O2
Molecular Weight246.27 g/mol
Exact Mass246.11
IUPAC Name(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
SMILESCc1nc(N2CCC[C@H]2C(=O)O)c2cc[nH]c2n1
InChIInChI=1S/C12H14N4O2/c1-7-14-10-8(4-5-13-10)11(15-7)16-6-2-3-9(16)12(17)18/h4-5,9H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)/t9-/m0/s1
InChIKeyIKQICRHYDBHVIT-VIFPVBQESA-N
XLogP1.32
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

azepan-1-yl-[(3R)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-3-yl]methanone
CID 96567439
2-methyl-4-pyrrolidin-1-yl-7H-pyrrolo[2,3-d]pyrimidine
CID 67258807
(2S)-1-(2-methylthieno[3,2-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122562447
(2R)-1-(2,5-dimethylthieno[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 122051751
(2R)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586856
(2S)-1-(2-methylpyrimidin-4-yl)pyrrolidine-2-carboxylic acid
CID 94586857
1-(7-methylisoquinolin-1-yl)pyrrolidine-2-carboxylic acid
CID 82570875
(2S)-1-(6-methyl-2-pyridinyl)pyrrolidine-2-carboxylic acid
CID 120964948
(2R)-1-[4-(dimethylamino)-6-methyl-1,3,5-triazin-2-yl]pyrrolidine-2-carboxylic acid
CID 122051780
4-[(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]cyclohexane-1-carboxylic acid
CID 122060059
1-(2-methylpyrimidin-5-yl)pyrrolidine-2-carboxylic acid
CID 112709125
3-cyclopropyl-2-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-5-oxa-2-azaspiro[3.4]octane
CID 128509421

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid (CID 122059752) is (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is Cc1nc(N2CCC[C@H]2C(=O)O)c2cc[nH]c2n1.
What is the InChIKey of (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is IKQICRHYDBHVIT-VIFPVBQESA-N. The full InChI is InChI=1S/C12H14N4O2/c1-7-14-10-8(4-5-13-10)11(15-7)16-6-2-3-9(16)12(17)18/h4-5,9H,2-3,6H2,1H3,(H,17,18)(H,13,14,15)/t9-/m0/s1.
What are the key properties of (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid?
(2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 246.27 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(2-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 122059752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).