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

C23H22N6O2S — CID 121414539

IUPAC[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C23H22N6O2S/c30-23(28-10-17-9-16(28)11-31-17)13-1-2-18-19(7-13)32-22-20(18)21(24-12-25-22)27-14-4-6-29-15(8-14)3-5-26-29/h3-6,8,12-13,16-17H,1-2,7,9-11H2,(H,24,25,27)/t13-,16+,17+/m0/s1
InChIKeyBZZSAKHWUSWLSE-IAOVAPTHSA-N
MW446.54 g/mol
LogP3.19
Rot. Bonds3

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

[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 121414539) has the molecular formula C23H22N6O2S and a molecular weight of 446.54 g/mol. Its IUPAC name is [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 Name[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 CID121414539
Molecular FormulaC23H22N6O2S
Molecular Weight446.54 g/mol
Exact Mass446.15
IUPAC Name[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1C[C@H]2C[C@@H]1CO2
InChIInChI=1S/C23H22N6O2S/c30-23(28-10-17-9-16(28)11-31-17)13-1-2-18-19(7-13)32-22-20(18)21(24-12-25-22)27-14-4-6-29-15(8-14)3-5-26-29/h3-6,8,12-13,16-17H,1-2,7,9-11H2,(H,24,25,27)/t13-,16+,17+/m0/s1
InChIKeyBZZSAKHWUSWLSE-IAOVAPTHSA-N
XLogP3.19
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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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Frequently Asked Questions

What is the IUPAC name of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 121414539) is [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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)N1C[C@H]2C[C@@H]1CO2.
What is the InChIKey of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 BZZSAKHWUSWLSE-IAOVAPTHSA-N. The full InChI is InChI=1S/C23H22N6O2S/c30-23(28-10-17-9-16(28)11-31-17)13-1-2-18-19(7-13)32-22-20(18)21(24-12-25-22)27-14-4-6-29-15(8-14)3-5-26-29/h3-6,8,12-13,16-17H,1-2,7,9-11H2,(H,24,25,27)/t13-,16+,17+/m0/s1.
What are the key properties of [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 446.54 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-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 121414539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).