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

C22H21ClN6O2S — CID 121414432

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]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1)N1CCOCC1
InChIInChI=1S/C22H21ClN6O2S/c23-16-11-29-14(3-4-26-29)10-17(16)27-20-19-15-2-1-13(22(30)28-5-7-31-8-6-28)9-18(15)32-21(19)25-12-24-20/h3-4,10-13H,1-2,5-9H2,(H,24,25,27)/t13-/m0/s1
InChIKeyMRABRCSZYKLRPM-ZDUSSCGKSA-N
MW468.97 g/mol
LogP3.70
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]-morpholin-4-ylmethanone

[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone (PubChem CID 121414432) has the molecular formula C22H21ClN6O2S and a molecular weight of 468.97 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]-morpholin-4-ylmethanone.

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]-morpholin-4-ylmethanone
PubChem CID121414432
Molecular FormulaC22H21ClN6O2S
Molecular Weight468.97 g/mol
Exact Mass468.11
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]-morpholin-4-ylmethanone
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1)N1CCOCC1
InChIInChI=1S/C22H21ClN6O2S/c23-16-11-29-14(3-4-26-29)10-17(16)27-20-19-15-2-1-13(22(30)28-5-7-31-8-6-28)9-18(15)32-21(19)25-12-24-20/h3-4,10-13H,1-2,5-9H2,(H,24,25,27)/t13-/m0/s1
InChIKeyMRABRCSZYKLRPM-ZDUSSCGKSA-N
XLogP3.70
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.97
LogP ≤ 53.70
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]-morpholin-4-ylmethanone 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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone (CID 121414432) 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]-morpholin-4-ylmethanone.
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]-morpholin-4-ylmethanone?
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]-morpholin-4-ylmethanone is O=C([C@H]1CCc2c(sc3ncnc(Nc4cc5ccnn5cc4Cl)c23)C1)N1CCOCC1.
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]-morpholin-4-ylmethanone?
The InChIKey is MRABRCSZYKLRPM-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H21ClN6O2S/c23-16-11-29-14(3-4-26-29)10-17(16)27-20-19-15-2-1-13(22(30)28-5-7-31-8-6-28)9-18(15)32-21(19)25-12-24-20/h3-4,10-13H,1-2,5-9H2,(H,24,25,27)/t13-/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]-morpholin-4-ylmethanone?
[(7S)-4-[(6-chloropyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-morpholin-4-ylmethanone has a molecular weight of 468.97 g/mol, XLogP of 3.70, 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]-morpholin-4-ylmethanone is sourced from PubChem (CID 121414432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).