1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine

C12H18N6O2S — CID 141472751

IUPAC1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine
SMILESC[C@H]1CNCCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C12H18N6O2S/c1-8-6-13-4-5-18(8)11-10-9(7-14-17(10)2)15-12(16-11)21(3,19)20/h7-8,13H,4-6H2,1-3H3/t8-/m0/s1
InChIKeySUNCLAPDZIYHLG-QMMMGPOBSA-N
MW310.38 g/mol
LogP-0.44
Rot. Bonds2

About 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine

1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine (PubChem CID 141472751) has the molecular formula C12H18N6O2S and a molecular weight of 310.38 g/mol. Its IUPAC name is 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine.

Molecular Properties

Compound Name1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine
PubChem CID141472751
Molecular FormulaC12H18N6O2S
Molecular Weight310.38 g/mol
Exact Mass310.12
IUPAC Name1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine
SMILESC[C@H]1CNCCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12
InChIInChI=1S/C12H18N6O2S/c1-8-6-13-4-5-18(8)11-10-9(7-14-17(10)2)15-12(16-11)21(3,19)20/h7-8,13H,4-6H2,1-3H3/t8-/m0/s1
InChIKeySUNCLAPDZIYHLG-QMMMGPOBSA-N
XLogP-0.44
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 5-0.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine?
The IUPAC name of 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine (CID 141472751) is 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine.
What is the SMILES notation for 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine?
The canonical SMILES for 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine is C[C@H]1CNCCN1c1nc(S(C)(=O)=O)nc2cnn(C)c12.
What is the InChIKey of 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine?
The InChIKey is SUNCLAPDZIYHLG-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H18N6O2S/c1-8-6-13-4-5-18(8)11-10-9(7-14-17(10)2)15-12(16-11)21(3,19)20/h7-8,13H,4-6H2,1-3H3/t8-/m0/s1.
What are the key properties of 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine?
1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine has a molecular weight of 310.38 g/mol, XLogP of -0.44, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-7-[(2S)-2-methylpiperazin-1-yl]-5-methylsulfonylpyrazolo[4,5-d]pyrimidine is sourced from PubChem (CID 141472751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).