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

C14H20N6O4S — CID 129097045

IUPAC(3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
SMILESCc1nn(C)c2c(N3CCN(C(=O)O)C[C@@H]3C)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C14H20N6O4S/c1-8-7-19(14(21)22)5-6-20(8)12-11-10(9(2)17-18(11)3)15-13(16-12)25(4,23)24/h8H,5-7H2,1-4H3,(H,21,22)/t8-/m0/s1
InChIKeyAYFKRGDMBNBXBD-QMMMGPOBSA-N
MW368.42 g/mol
LogP0.26
Rot. Bonds2

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

(3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 129097045) has the molecular formula C14H20N6O4S and a molecular weight of 368.42 g/mol. Its IUPAC name is (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
PubChem CID129097045
Molecular FormulaC14H20N6O4S
Molecular Weight368.42 g/mol
Exact Mass368.13
IUPAC Name(3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid
SMILESCc1nn(C)c2c(N3CCN(C(=O)O)C[C@@H]3C)nc(S(C)(=O)=O)nc12
InChIInChI=1S/C14H20N6O4S/c1-8-7-19(14(21)22)5-6-20(8)12-11-10(9(2)17-18(11)3)15-13(16-12)25(4,23)24/h8H,5-7H2,1-4H3,(H,21,22)/t8-/m0/s1
InChIKeyAYFKRGDMBNBXBD-QMMMGPOBSA-N
XLogP0.26
TPSA121.52 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.42
LogP ≤ 50.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid (CID 129097045) is (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid is Cc1nn(C)c2c(N3CCN(C(=O)O)C[C@@H]3C)nc(S(C)(=O)=O)nc12.
What is the InChIKey of (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is AYFKRGDMBNBXBD-QMMMGPOBSA-N. The full InChI is InChI=1S/C14H20N6O4S/c1-8-7-19(14(21)22)5-6-20(8)12-11-10(9(2)17-18(11)3)15-13(16-12)25(4,23)24/h8H,5-7H2,1-4H3,(H,21,22)/t8-/m0/s1.
What are the key properties of (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 368.42 g/mol, XLogP of 0.26, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(1,3-dimethyl-5-methylsulfonylpyrazolo[4,5-d]pyrimidin-7-yl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 129097045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).