[(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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone

C26H30N8OS — CID 121414615

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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H]2C[C@H]1CN2C)C3
InChIInChI=1S/C26H30N8OS/c1-31(2)21-13-34-16(6-7-29-34)10-20(21)30-24-23-19-5-4-15(8-22(19)36-25(23)28-14-27-24)26(35)33-12-17-9-18(33)11-32(17)3/h6-7,10,13-15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,27,28,30)/t15-,17-,18-/m0/s1
InChIKeyGRWPORLWJRWZHR-SZMVWBNQSA-N
MW502.65 g/mol
LogP3.17
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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 121414615) has the molecular formula C26H30N8OS and a molecular weight of 502.65 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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID121414615
Molecular FormulaC26H30N8OS
Molecular Weight502.65 g/mol
Exact Mass502.23
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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H]2C[C@H]1CN2C)C3
InChIInChI=1S/C26H30N8OS/c1-31(2)21-13-34-16(6-7-29-34)10-20(21)30-24-23-19-5-4-15(8-22(19)36-25(23)28-14-27-24)26(35)33-12-17-9-18(33)11-32(17)3/h6-7,10,13-15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,27,28,30)/t15-,17-,18-/m0/s1
InChIKeyGRWPORLWJRWZHR-SZMVWBNQSA-N
XLogP3.17
TPSA81.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.65
LogP ≤ 53.17
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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone with MolForge

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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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 121414615) 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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is CN(C)c1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@@H]2C[C@H]1CN2C)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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is GRWPORLWJRWZHR-SZMVWBNQSA-N. The full InChI is InChI=1S/C26H30N8OS/c1-31(2)21-13-34-16(6-7-29-34)10-20(21)30-24-23-19-5-4-15(8-22(19)36-25(23)28-14-27-24)26(35)33-12-17-9-18(33)11-32(17)3/h6-7,10,13-15,17-18H,4-5,8-9,11-12H2,1-3H3,(H,27,28,30)/t15-,17-,18-/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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 502.65 g/mol, XLogP of 3.17, 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]-[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 121414615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).