[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(3S)-3-methylmorpholin-4-yl]methanone

C23H23ClN6O2S — CID 121414398

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]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C23H23ClN6O2S/c1-13-11-32-7-6-29(13)23(31)14-2-3-16-19(8-14)33-22-20(16)21(25-12-26-22)28-18-9-15-4-5-27-30(15)10-17(18)24/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,25,26,28)/t13-,14-/m0/s1
InChIKeyXGYHCBMUEFQEGI-KBPBESRZSA-N
MW483.00 g/mol
LogP4.09
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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 121414398) has the molecular formula C23H23ClN6O2S and a molecular weight of 483.00 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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID121414398
Molecular FormulaC23H23ClN6O2S
Molecular Weight483.00 g/mol
Exact Mass482.13
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]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1
InChIInChI=1S/C23H23ClN6O2S/c1-13-11-32-7-6-29(13)23(31)14-2-3-16-19(8-14)33-22-20(16)21(25-12-26-22)28-18-9-15-4-5-27-30(15)10-17(18)24/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,25,26,28)/t13-,14-/m0/s1
InChIKeyXGYHCBMUEFQEGI-KBPBESRZSA-N
XLogP4.09
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.00
LogP ≤ 54.09
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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-yl]methanone (CID 121414398) 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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-yl]methanone is C[C@H]1COCCN1C(=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]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is XGYHCBMUEFQEGI-KBPBESRZSA-N. The full InChI is InChI=1S/C23H23ClN6O2S/c1-13-11-32-7-6-29(13)23(31)14-2-3-16-19(8-14)33-22-20(16)21(25-12-26-22)28-18-9-15-4-5-27-30(15)10-17(18)24/h4-5,9-10,12-14H,2-3,6-8,11H2,1H3,(H,25,26,28)/t13-,14-/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]-[(3S)-3-methylmorpholin-4-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]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 483.00 g/mol, XLogP of 4.09, 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]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 121414398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).