(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid

C13H18N6O4S — CID 129097052

IUPAC(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C13H18N6O4S/c1-8-7-18(13(20)21)4-5-19(8)11-10-9(6-14-17(10)2)15-12(16-11)24(3,22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)/t8-/m0/s1
InChIKeyMCYCEWUUULMOJY-QMMMGPOBSA-N
MW354.39 g/mol
LogP-0.04
Rot. Bonds2

About (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid

(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid (PubChem CID 129097052) has the molecular formula C13H18N6O4S and a molecular weight of 354.39 g/mol. Its IUPAC name is (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid
PubChem CID129097052
Molecular FormulaC13H18N6O4S
Molecular Weight354.39 g/mol
Exact Mass354.11
IUPAC Name(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C13H18N6O4S/c1-8-7-18(13(20)21)4-5-19(8)11-10-9(6-14-17(10)2)15-12(16-11)24(3,22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)/t8-/m0/s1
InChIKeyMCYCEWUUULMOJY-QMMMGPOBSA-N
XLogP-0.04
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 5-0.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid?
The IUPAC name of (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid (CID 129097052) is (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid?
The canonical SMILES for (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12.
What is the InChIKey of (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid?
The InChIKey is MCYCEWUUULMOJY-QMMMGPOBSA-N. The full InChI is InChI=1S/C13H18N6O4S/c1-8-7-18(13(20)21)4-5-19(8)11-10-9(6-14-17(10)2)15-12(16-11)24(3,22)23/h6,8H,4-5,7H2,1-3H3,(H,20,21)/t8-/m0/s1.
What are the key properties of (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid?
(3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid has a molecular weight of 354.39 g/mol, XLogP of -0.04, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-4-(1-methyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)piperazine-1-carboxylic acid is sourced from PubChem (CID 129097052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).