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

C25H27N7O2S — CID 121414487

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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CN2C)C3
InChIInChI=1S/C25H27N7O2S/c1-30-10-17-8-16(30)11-31(17)25(33)14-3-4-18-21(7-14)35-24-22(18)23(26-13-27-24)29-19-9-15-5-6-28-32(15)12-20(19)34-2/h5-6,9,12-14,16-17H,3-4,7-8,10-11H2,1-2H3,(H,26,27,29)/t14-,16+,17+/m0/s1
InChIKeyHKYAMGNKONTKKL-USXIJHARSA-N
MW489.61 g/mol
LogP3.11
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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (PubChem CID 121414487) has the molecular formula C25H27N7O2S and a molecular weight of 489.61 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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
PubChem CID121414487
Molecular FormulaC25H27N7O2S
Molecular Weight489.61 g/mol
Exact Mass489.19
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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone
SMILESCOc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CN2C)C3
InChIInChI=1S/C25H27N7O2S/c1-30-10-17-8-16(30)11-31(17)25(33)14-3-4-18-21(7-14)35-24-22(18)23(26-13-27-24)29-19-9-15-5-6-28-32(15)12-20(19)34-2/h5-6,9,12-14,16-17H,3-4,7-8,10-11H2,1-2H3,(H,26,27,29)/t14-,16+,17+/m0/s1
InChIKeyHKYAMGNKONTKKL-USXIJHARSA-N
XLogP3.11
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 ≤ 53.11
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)-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-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone (CID 121414487) 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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is COc1cn2nccc2cc1Nc1ncnc2sc3c(c12)CC[C@H](C(=O)N1C[C@H]2C[C@@H]1CN2C)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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone?
The InChIKey is HKYAMGNKONTKKL-USXIJHARSA-N. The full InChI is InChI=1S/C25H27N7O2S/c1-30-10-17-8-16(30)11-31(17)25(33)14-3-4-18-21(7-14)35-24-22(18)23(26-13-27-24)29-19-9-15-5-6-28-32(15)12-20(19)34-2/h5-6,9,12-14,16-17H,3-4,7-8,10-11H2,1-2H3,(H,26,27,29)/t14-,16+,17+/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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone has a molecular weight of 489.61 g/mol, XLogP of 3.11, 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)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methanone is sourced from PubChem (CID 121414487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).