7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

C20H18N6O2S — CID 70684314

IUPAC7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C20H18N6O2S/c1-29(27,28)12-13-2-3-14-6-7-25(17(14)8-13)18-9-19(23-16-4-5-16)26-20(24-18)15(10-21)11-22-26/h2-3,6-9,11,16,23H,4-5,12H2,1H3
InChIKeyPODHIPRCOHXUCL-UHFFFAOYSA-N
MW406.47 g/mol
LogP2.66
Rot. Bonds5

About 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile

7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (PubChem CID 70684314) has the molecular formula C20H18N6O2S and a molecular weight of 406.47 g/mol. Its IUPAC name is 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.

Molecular Properties

Compound Name7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
PubChem CID70684314
Molecular FormulaC20H18N6O2S
Molecular Weight406.47 g/mol
Exact Mass406.12
IUPAC Name7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile
SMILESCS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1
InChIInChI=1S/C20H18N6O2S/c1-29(27,28)12-13-2-3-14-6-7-25(17(14)8-13)18-9-19(23-16-4-5-16)26-20(24-18)15(10-21)11-22-26/h2-3,6-9,11,16,23H,4-5,12H2,1H3
InChIKeyPODHIPRCOHXUCL-UHFFFAOYSA-N
XLogP2.66
TPSA105.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The IUPAC name of 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile (CID 70684314) is 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile.
What is the SMILES notation for 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The canonical SMILES for 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is CS(=O)(=O)Cc1ccc2ccn(-c3cc(NC4CC4)n4ncc(C#N)c4n3)c2c1.
What is the InChIKey of 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
The InChIKey is PODHIPRCOHXUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N6O2S/c1-29(27,28)12-13-2-3-14-6-7-25(17(14)8-13)18-9-19(23-16-4-5-16)26-20(24-18)15(10-21)11-22-26/h2-3,6-9,11,16,23H,4-5,12H2,1H3.
What are the key properties of 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile?
7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile has a molecular weight of 406.47 g/mol, XLogP of 2.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(cyclopropylamino)-5-[6-(methylsulfonylmethyl)indol-1-yl]pyrazolo[1,5-a]pyrimidine-3-carbonitrile is sourced from PubChem (CID 70684314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).