3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

C23H22N6OS — CID 121414617

IUPAC3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC2CC2C1
InChIInChI=1S/C23H22N6OS/c30-23(28-10-14-7-15(14)11-28)13-1-2-18-19(8-13)31-22-20(18)21(24-12-25-22)27-16-4-6-29-17(9-16)3-5-26-29/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,24,25,27)/t13-,14?,15?/m0/s1
InChIKeyNFXVKYJGNPONDN-NFOMZHRRSA-N
MW430.54 g/mol
LogP3.67
Rot. Bonds3

About 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone

3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414617) has the molecular formula C23H22N6OS and a molecular weight of 430.54 g/mol. Its IUPAC name is 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414617
Molecular FormulaC23H22N6OS
Molecular Weight430.54 g/mol
Exact Mass430.16
IUPAC Name3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC2CC2C1
InChIInChI=1S/C23H22N6OS/c30-23(28-10-14-7-15(14)11-28)13-1-2-18-19(8-13)31-22-20(18)21(24-12-25-22)27-16-4-6-29-17(9-16)3-5-26-29/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,24,25,27)/t13-,14?,15?/m0/s1
InChIKeyNFXVKYJGNPONDN-NFOMZHRRSA-N
XLogP3.67
TPSA75.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.54
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Related Compounds

1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 121414548
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
[(3S,5R)-3,5-dimethylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 121414489
[(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
2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
CID 134587569
(7S)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 160839631
[(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)-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)-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
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-piperazin-1-ylmethanone
CID 142993746
[4-(3-bromoanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 58774572

Frequently Asked Questions

What is the IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414617) is 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CC2CC2C1.
What is the InChIKey of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is NFXVKYJGNPONDN-NFOMZHRRSA-N. The full InChI is InChI=1S/C23H22N6OS/c30-23(28-10-14-7-15(14)11-28)13-1-2-18-19(8-13)31-22-20(18)21(24-12-25-22)27-16-4-6-29-17(9-16)3-5-26-29/h3-6,9,12-15H,1-2,7-8,10-11H2,(H,24,25,27)/t13-,14?,15?/m0/s1.
What are the key properties of 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 430.54 g/mol, XLogP of 3.67, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azabicyclo[3.1.0]hexan-3-yl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).