[(7S)-4-[(6-methoxypyrazolo[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

C24H24N6O3S — CID 121414620

IUPAC[(7S)-4-[(6-methoxypyrazolo[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
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3
InChIInChI=1S/C24H24N6O3S/c1-32-19-10-30-14(4-5-27-30)8-18(19)28-22-21-17-3-2-13(6-20(17)34-23(21)26-12-25-22)24(31)29-9-16-7-15(29)11-33-16/h4-5,8,10,12-13,15-16H,2-3,6-7,9,11H2,1H3,(H,25,26,28)/t13-,15+,16+/m0/s1
InChIKeyHUGQUBQNZPMAHN-NUEKZKHPSA-N
MW476.56 g/mol
LogP3.20
Rot. Bonds4

About [(7S)-4-[(6-methoxypyrazolo[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-methoxypyrazolo[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 121414620) has the molecular formula C24H24N6O3S and a molecular weight of 476.56 g/mol. Its IUPAC name is [(7S)-4-[(6-methoxypyrazolo[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-methoxypyrazolo[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 CID121414620
Molecular FormulaC24H24N6O3S
Molecular Weight476.56 g/mol
Exact Mass476.16
IUPAC Name[(7S)-4-[(6-methoxypyrazolo[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
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3
InChIInChI=1S/C24H24N6O3S/c1-32-19-10-30-14(4-5-27-30)8-18(19)28-22-21-17-3-2-13(6-20(17)34-23(21)26-12-25-22)24(31)29-9-16-7-15(29)11-33-16/h4-5,8,10,12-13,15-16H,2-3,6-7,9,11H2,1H3,(H,25,26,28)/t13-,15+,16+/m0/s1
InChIKeyHUGQUBQNZPMAHN-NUEKZKHPSA-N
XLogP3.20
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.56
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(7S)-4-[(6-methoxypyrazolo[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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Frequently Asked Questions

What is the IUPAC name of [(7S)-4-[(6-methoxypyrazolo[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-methoxypyrazolo[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 121414620) is [(7S)-4-[(6-methoxypyrazolo[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-methoxypyrazolo[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-methoxypyrazolo[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 COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CO2)C3.
What is the InChIKey of [(7S)-4-[(6-methoxypyrazolo[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 HUGQUBQNZPMAHN-NUEKZKHPSA-N. The full InChI is InChI=1S/C24H24N6O3S/c1-32-19-10-30-14(4-5-27-30)8-18(19)28-22-21-17-3-2-13(6-20(17)34-23(21)26-12-25-22)24(31)29-9-16-7-15(29)11-33-16/h4-5,8,10,12-13,15-16H,2-3,6-7,9,11H2,1H3,(H,25,26,28)/t13-,15+,16+/m0/s1.
What are the key properties of [(7S)-4-[(6-methoxypyrazolo[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-methoxypyrazolo[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 476.56 g/mol, XLogP of 3.20, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[(6-methoxypyrazolo[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 121414620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).