[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

C24H25ClN6O2S — CID 134604845

IUPAC[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C24H25ClN6O2S/c1-33-12-16-3-2-8-30(16)24(32)14-4-5-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-6-7-28-31(15)11-18(19)25/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,26,27,29)/t14-,16+/m0/s1
InChIKeyIHODOCQGRIGHSN-GOEBONIOSA-N
MW497.02 g/mol
LogP4.48
Rot. Bonds5

About [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone

[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (PubChem CID 134604845) has the molecular formula C24H25ClN6O2S and a molecular weight of 497.02 g/mol. Its IUPAC name is [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
PubChem CID134604845
Molecular FormulaC24H25ClN6O2S
Molecular Weight497.02 g/mol
Exact Mass496.14
IUPAC Name[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone
SMILESCOC[C@H]1CCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C24H25ClN6O2S/c1-33-12-16-3-2-8-30(16)24(32)14-4-5-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-6-7-28-31(15)11-18(19)25/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,26,27,29)/t14-,16+/m0/s1
InChIKeyIHODOCQGRIGHSN-GOEBONIOSA-N
XLogP4.48
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.02
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone with MolForge

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Related Compounds

ethyl (7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylate
CID 134598846
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-[(2R)-1-methoxypropan-2-yl]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414391
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-N-(2-hydroxy-2-methylpropyl)-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414588
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 158721599
(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid;[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 162090944
[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 121414514
(7S)-N-[2-(dimethylamino)-2-oxoethyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414426
6-[[7-[2-(methoxymethyl)pyrrolidine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014550
(7S)-N-(2-hydroxyethyl)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414399
(7S)-N-[(2S)-2-methoxypropyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414562
(7S)-N-[2-(dimethylamino)ethyl]-N-ethyl-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414561
N-[(2R)-2-methoxypropyl]-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 153281138

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The IUPAC name of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone (CID 134604845) is [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is COC[C@H]1CCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.
What is the InChIKey of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
The InChIKey is IHODOCQGRIGHSN-GOEBONIOSA-N. The full InChI is InChI=1S/C24H25ClN6O2S/c1-33-12-16-3-2-8-30(16)24(32)14-4-5-17-20(9-14)34-23-21(17)22(26-13-27-23)29-19-10-15-6-7-28-31(15)11-18(19)25/h6-7,10-11,13-14,16H,2-5,8-9,12H2,1H3,(H,26,27,29)/t14-,16+/m0/s1.
What are the key properties of [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone?
[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone has a molecular weight of 497.02 g/mol, XLogP of 4.48, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2R)-2-(methoxymethyl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 134604845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).