7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C21H21ClN6O2S2 — CID 170982453

IUPAC7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4cc(Cl)ccc4c3n2)C1
InChIInChI=1S/C21H21ClN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-5-4-12(22)8-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyKHNSOATZHBFMRB-ZDUSSCGKSA-N
MW489.03 g/mol
LogP4.47
Rot. Bonds5

About 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine

7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 170982453) has the molecular formula C21H21ClN6O2S2 and a molecular weight of 489.03 g/mol. Its IUPAC name is 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID170982453
Molecular FormulaC21H21ClN6O2S2
Molecular Weight489.03 g/mol
Exact Mass488.09
IUPAC Name7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESCS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4cc(Cl)ccc4c3n2)C1
InChIInChI=1S/C21H21ClN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-5-4-12(22)8-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1
InChIKeyKHNSOATZHBFMRB-ZDUSSCGKSA-N
XLogP4.47
TPSA103.87 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.03
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine with MolForge

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Related Compounds

N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-fluoro-2-[(3S)-3-methoxypyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine
CID 170982446
1-[4-[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-1,4-diazepan-1-yl]ethanone
CID 134816427
6-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-phenylquinazolin-4-amine
CID 134816680
N-(5-cyclopropyl-1H-pyrazol-3-yl)-6-methyl-2-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 71213071
[1-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-6-phenylthieno[3,2-d]pyrimidin-2-yl]piperidin-4-yl]methanol
CID 170982302
[6-chloro-4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]quinazolin-2-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 134817245
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-fluoropyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;methyl formate
CID 143606516
N-(5-cyclopropyl-1H-pyrazol-3-yl)-4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]-6-[(3R)-3-methylpyrrolidin-1-yl]-1,3,5-triazin-2-amine
CID 143752088
acetylene;N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-(2,3-dihydro-1,3-thiazol-2-yl)formamide;ethene
CID 143606397
2-[4-[(5-cyclopropyl-1H-pyrazol-3-yl)amino]-2-[4-(triazol-1-ylmethyl)piperidin-1-yl]thieno[3,2-d]pyrimidin-6-yl]propan-2-ol
CID 170982473
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3R)-3-methylpyrrolidin-1-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;N-(3-methyl-1,2-thiazol-5-yl)formamide
CID 143606496
N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-pyrrolidin-1-ylpyrrolo[2,1-f][1,2,4]triazin-4-amine
CID 58095931

Frequently Asked Questions

What is the IUPAC name of 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 170982453) is 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is CS(=O)(=O)[C@H]1CCN(c2nc(Nc3cc(C4CC4)[nH]n3)c3sc4cc(Cl)ccc4c3n2)C1.
What is the InChIKey of 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KHNSOATZHBFMRB-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H21ClN6O2S2/c1-32(29,30)13-6-7-28(10-13)21-24-18-14-5-4-12(22)8-16(14)31-19(18)20(25-21)23-17-9-15(26-27-17)11-2-3-11/h4-5,8-9,11,13H,2-3,6-7,10H2,1H3,(H2,23,24,25,26,27)/t13-/m0/s1.
What are the key properties of 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 489.03 g/mol, XLogP of 4.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-(5-cyclopropyl-1H-pyrazol-3-yl)-2-[(3S)-3-methylsulfonylpyrrolidin-1-yl]-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 170982453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).