(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

C13H17N5O2 — CID 68727716

IUPAC(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)O)[C@H](C)C3)c12
InChIInChI=1S/C13H17N5O2/c1-8-5-14-11-10(8)12(16-7-15-11)17-3-4-18(13(19)20)9(2)6-17/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H,14,15,16)/t9-/m1/s1
InChIKeyMTGJJJAZFQYRLR-SECBINFHSA-N
MW275.31 g/mol
LogP1.45
Rot. Bonds1

About (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid

(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (PubChem CID 68727716) has the molecular formula C13H17N5O2 and a molecular weight of 275.31 g/mol. Its IUPAC name is (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
PubChem CID68727716
Molecular FormulaC13H17N5O2
Molecular Weight275.31 g/mol
Exact Mass275.14
IUPAC Name(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid
SMILESCc1c[nH]c2ncnc(N3CCN(C(=O)O)[C@H](C)C3)c12
InChIInChI=1S/C13H17N5O2/c1-8-5-14-11-10(8)12(16-7-15-11)17-3-4-18(13(19)20)9(2)6-17/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H,14,15,16)/t9-/m1/s1
InChIKeyMTGJJJAZFQYRLR-SECBINFHSA-N
XLogP1.45
TPSA85.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[3-[3-(dimethylamino)propanoylamino]phenyl]-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxamide
CID 25188614
N'-cyano-N,N-bis(2-hydroxyethyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 74402505
N-cyano-N'-(4-fluorophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 74402502
(2S)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N-(1,3-thiazol-2-yl)piperazine-1-carboximidamide
CID 154054051
1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)pyrrolidin-3-amine
CID 75114982
(2S)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-[3-(trifluoromethyl)phenyl]piperazine-1-carboximidamide
CID 91551689
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-5-methyl-7H-pyrrolo[2,3-d]pyrimidine;dihydrochloride
CID 68727146
(2S)-N'-(benzenesulfonyl)-N-(3-bromophenyl)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 87552354
(2S)-N-(3H-benzimidazol-5-yl)-N'-ethylsulfonyl-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboximidamide
CID 141228442
4-amino-1-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carboxamide
CID 141207495
(2S)-N-cyano-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-N'-(3-propan-2-ylphenyl)piperazine-1-carboximidamide
CID 25186128
2-tert-butyl-4-[5-(2-chlorophenyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl]piperazine-1-carboxylic acid
CID 118010341

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The IUPAC name of (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid (CID 68727716) is (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is Cc1c[nH]c2ncnc(N3CCN(C(=O)O)[C@H](C)C3)c12.
What is the InChIKey of (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
The InChIKey is MTGJJJAZFQYRLR-SECBINFHSA-N. The full InChI is InChI=1S/C13H17N5O2/c1-8-5-14-11-10(8)12(16-7-15-11)17-3-4-18(13(19)20)9(2)6-17/h5,7,9H,3-4,6H2,1-2H3,(H,19,20)(H,14,15,16)/t9-/m1/s1.
What are the key properties of (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid?
(2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid has a molecular weight of 275.31 g/mol, XLogP of 1.45, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-4-(5-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 68727716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).