4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile

C21H20ClN7O3S — CID 90378535

IUPAC4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(CO)C2
InChIInChI=1S/C21H20ClN7O3S/c22-17-8-14(29-6-1-5-24-29)2-3-19(17)33(31,32)15-4-7-28(10-15)21-16-11-27(13-30)12-18(16)25-20(9-23)26-21/h1-3,5-6,8,15,30H,4,7,10-13H2/t15-/m0/s1
InChIKeyWOYJREAOCUYMMN-HNNXBMFYSA-N
MW485.96 g/mol
LogP1.51
Rot. Bonds5

About 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile

4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (PubChem CID 90378535) has the molecular formula C21H20ClN7O3S and a molecular weight of 485.96 g/mol. Its IUPAC name is 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.

Molecular Properties

Compound Name4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
PubChem CID90378535
Molecular FormulaC21H20ClN7O3S
Molecular Weight485.96 g/mol
Exact Mass485.10
IUPAC Name4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile
SMILESN#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(CO)C2
InChIInChI=1S/C21H20ClN7O3S/c22-17-8-14(29-6-1-5-24-29)2-3-19(17)33(31,32)15-4-7-28(10-15)21-16-11-27(13-30)12-18(16)25-20(9-23)26-21/h1-3,5-6,8,15,30H,4,7,10-13H2/t15-/m0/s1
InChIKeyWOYJREAOCUYMMN-HNNXBMFYSA-N
XLogP1.51
TPSA128.24 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.96
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

4-[3-(2-chloro-4-imidazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-2-cyano-N-(2,2,2-trifluoroethyl)pyrimidine-5-carboxamide
CID 76514311
(1R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 90125781
cis-(1S,3R)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619443
trans-(1S,3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)cyclopentane-1-carboxamide
CID 59619222
4-[3-[2-chloro-4-(2,2,2-trifluoroethoxy)phenyl]sulfonylpyrrolidin-1-yl]-2-cyanopyrimidine-5-carboxylic acid
CID 67496109
4-[(3S)-3-[2-(trifluoromethyl)phenyl]sulfonylpyrrolidin-1-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidine-2-carbonitrile
CID 57335915
2-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495345
6-[(3S)-3-[2-chloro-4-(4-methylpiperazin-1-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 57334447
(2S,4R)-1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-4-(2-chloro-4-pyrazol-1-ylphenyl)sulfonyl-N-(1-cyanocyclopropyl)pyrrolidine-2-carboxamide
CID 59543762
2-[(3S)-3-[4-(3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-2-chlorophenyl]sulfonylpyrrolidin-1-yl]pyrimidine-4-carbonitrile
CID 67495342
6-[3-[2-chloro-4-(3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)phenyl]sulfonylpyrrolidin-1-yl]pyrazine-2-carbonitrile
CID 67496826
2-chloro-4-pyrazol-1-ylbenzonitrile;(2-chloro-4-pyrazol-1-ylphenyl)methanamine
CID 159825892

Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The IUPAC name of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile (CID 90378535) is 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile.
What is the SMILES notation for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The canonical SMILES for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is N#Cc1nc2c(c(N3CC[C@H](S(=O)(=O)c4ccc(-n5cccn5)cc4Cl)C3)n1)CN(CO)C2.
What is the InChIKey of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
The InChIKey is WOYJREAOCUYMMN-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20ClN7O3S/c22-17-8-14(29-6-1-5-24-29)2-3-19(17)33(31,32)15-4-7-28(10-15)21-16-11-27(13-30)12-18(16)25-20(9-23)26-21/h1-3,5-6,8,15,30H,4,7,10-13H2/t15-/m0/s1.
What are the key properties of 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile?
4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile has a molecular weight of 485.96 g/mol, XLogP of 1.51, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-3-(2-chloro-4-pyrazol-1-ylphenyl)sulfonylpyrrolidin-1-yl]-6-(hydroxymethyl)-5,7-dihydropyrrolo[3,4-d]pyrimidine-2-carbonitrile is sourced from PubChem (CID 90378535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).