4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

C15H18N6O2S — CID 57477614

IUPAC4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H18N6O2S/c1-24(22,23)21-6-2-3-12(21)9-20-8-11(7-19-20)14-13-4-5-16-15(13)18-10-17-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyAEIMUOSUUCBSDK-GFCCVEGCSA-N
MW346.42 g/mol
LogP1.25
Rot. Bonds4

About 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine

4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (PubChem CID 57477614) has the molecular formula C15H18N6O2S and a molecular weight of 346.42 g/mol. Its IUPAC name is 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.

Molecular Properties

Compound Name4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
PubChem CID57477614
Molecular FormulaC15H18N6O2S
Molecular Weight346.42 g/mol
Exact Mass346.12
IUPAC Name4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine
SMILESCS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ncnc3[nH]ccc23)cn1
InChIInChI=1S/C15H18N6O2S/c1-24(22,23)21-6-2-3-12(21)9-20-8-11(7-19-20)14-13-4-5-16-15(13)18-10-17-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,16,17,18)/t12-/m1/s1
InChIKeyAEIMUOSUUCBSDK-GFCCVEGCSA-N
XLogP1.25
TPSA96.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.42
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The IUPAC name of 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine (CID 57477614) is 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine.
What is the SMILES notation for 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The canonical SMILES for 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is CS(=O)(=O)N1CCC[C@@H]1Cn1cc(-c2ncnc3[nH]ccc23)cn1.
What is the InChIKey of 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
The InChIKey is AEIMUOSUUCBSDK-GFCCVEGCSA-N. The full InChI is InChI=1S/C15H18N6O2S/c1-24(22,23)21-6-2-3-12(21)9-20-8-11(7-19-20)14-13-4-5-16-15(13)18-10-17-14/h4-5,7-8,10,12H,2-3,6,9H2,1H3,(H,16,17,18)/t12-/m1/s1.
What are the key properties of 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine?
4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine has a molecular weight of 346.42 g/mol, XLogP of 1.25, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[(2R)-1-methylsulfonylpyrrolidin-2-yl]methyl]pyrazol-4-yl]-7H-pyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 57477614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).