[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

C25H27N7O2S — CID 121414433

IUPAC[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3
InChIInChI=1S/C25H27N7O2S/c1-30(2)20-11-32-15(5-6-28-32)9-19(20)29-23-22-18-4-3-14(7-21(18)35-24(22)27-13-26-23)25(33)31-10-17-8-16(31)12-34-17/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12H2,1-2H3,(H,26,27,29)/t14-,16+,17+/m0/s1
InChIKeyMMMOUPQCOFNZOO-USXIJHARSA-N
MW489.61 g/mol
LogP3.25
Rot. Bonds4

About [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone

[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (PubChem CID 121414433) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 g/mol. Its IUPAC name is [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.

Molecular Properties

Compound Name[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
PubChem CID121414433
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
IUPAC Name[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3
InChIInChI=1S/C25H27N7O2S/c1-30(2)20-11-32-15(5-6-28-32)9-19(20)29-23-22-18-4-3-14(7-21(18)35-24(22)27-13-26-23)25(33)31-10-17-8-16(31)12-34-17/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12H2,1-2H3,(H,26,27,29)/t14-,16+,17+/m0/s1
InChIKeyMMMOUPQCOFNZOO-USXIJHARSA-N
XLogP3.25
TPSA87.89 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.61
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone with MolForge

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Related Compounds

[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 121414608
(7S)-N-(2,2-difluoroethyl)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-N-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414525
[(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
(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-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)-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
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)-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
(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
[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161039112
N,N-dimethyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414486
(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

Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The IUPAC name of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone (CID 121414433) is [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone.
What is the SMILES notation for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The canonical SMILES for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is CN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3.
What is the InChIKey of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
The InChIKey is MMMOUPQCOFNZOO-USXIJHARSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-30(2)20-11-32-15(5-6-28-32)9-19(20)29-23-22-18-4-3-14(7-21(18)35-24(22)27-13-26-23)25(33)31-10-17-8-16(31)12-34-17/h5-6,9,11,13-14,16-17H,3-4,7-8,10,12H2,1-2H3,(H,26,27,29)/t14-,16+,17+/m0/s1.
What are the key properties of [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone?
[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 3.25, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone is sourced from PubChem (CID 121414433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).