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

C24H24ClN7OS — CID 121414385

IUPAC[(7S)-4-[(6-chloropyrazolo[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
SMILESCN1C[C@H]2C[C@@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C24H24ClN7OS/c1-30-9-16-7-15(30)10-31(16)24(33)13-2-3-17-20(6-13)34-23-21(17)22(26-12-27-23)29-19-8-14-4-5-28-32(14)11-18(19)25/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3,(H,26,27,29)/t13-,15+,16+/m0/s1
InChIKeyCNVCZSCFVUDWJF-NUEKZKHPSA-N
MW494.02 g/mol
LogP3.76
Rot. Bonds3

About [(7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 121414385) has the molecular formula C24H24ClN7OS and a molecular weight of 494.02 g/mol. Its IUPAC name is [(7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 CID121414385
Molecular FormulaC24H24ClN7OS
Molecular Weight494.02 g/mol
Exact Mass493.15
IUPAC Name[(7S)-4-[(6-chloropyrazolo[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
SMILESCN1C[C@H]2C[C@@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C24H24ClN7OS/c1-30-9-16-7-15(30)10-31(16)24(33)13-2-3-17-20(6-13)34-23-21(17)22(26-12-27-23)29-19-8-14-4-5-28-32(14)11-18(19)25/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3,(H,26,27,29)/t13-,15+,16+/m0/s1
InChIKeyCNVCZSCFVUDWJF-NUEKZKHPSA-N
XLogP3.76
TPSA78.66 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.02
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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-chloropyrazolo[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 121414385) is [(7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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-chloropyrazolo[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 CN1C[C@H]2C[C@@H]1CN2C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1.
What is the InChIKey of [(7S)-4-[(6-chloropyrazolo[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 CNVCZSCFVUDWJF-NUEKZKHPSA-N. The full InChI is InChI=1S/C24H24ClN7OS/c1-30-9-16-7-15(30)10-31(16)24(33)13-2-3-17-20(6-13)34-23-21(17)22(26-12-27-23)29-19-8-14-4-5-28-32(14)11-18(19)25/h4-5,8,11-13,15-16H,2-3,6-7,9-10H2,1H3,(H,26,27,29)/t13-,15+,16+/m0/s1.
What are the key properties of [(7S)-4-[(6-chloropyrazolo[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-chloropyrazolo[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 494.02 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(7S)-4-[(6-chloropyrazolo[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 121414385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).