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

C23H24N6O2S — CID 121414488

IUPAC[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-14-12-31-9-8-28(14)23(30)15-2-3-18-19(10-15)32-22-20(18)21(24-13-25-22)27-16-5-7-29-17(11-16)4-6-26-29/h4-7,11,13-15H,2-3,8-10,12H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyPPDKIMXZIDIDTN-CABCVRRESA-N
MW448.55 g/mol
LogP3.43
Rot. Bonds3

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

[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (PubChem CID 121414488) has the molecular formula C23H24N6O2S and a molecular weight of 448.55 g/mol. Its IUPAC name is [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.

Molecular Properties

Compound Name[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
PubChem CID121414488
Molecular FormulaC23H24N6O2S
Molecular Weight448.55 g/mol
Exact Mass448.17
IUPAC Name[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
SMILESC[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C23H24N6O2S/c1-14-12-31-9-8-28(14)23(30)15-2-3-18-19(10-15)32-22-20(18)21(24-13-25-22)27-16-5-7-29-17(11-16)4-6-26-29/h4-7,11,13-15H,2-3,8-10,12H2,1H3,(H,24,25,27)/t14-,15+/m1/s1
InChIKeyPPDKIMXZIDIDTN-CABCVRRESA-N
XLogP3.43
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The IUPAC name of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone (CID 121414488) is [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone.
What is the SMILES notation for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The canonical SMILES for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is C[C@@H]1COCCN1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
The InChIKey is PPDKIMXZIDIDTN-CABCVRRESA-N. The full InChI is InChI=1S/C23H24N6O2S/c1-14-12-31-9-8-28(14)23(30)15-2-3-18-19(10-15)32-22-20(18)21(24-13-25-22)27-16-5-7-29-17(11-16)4-6-26-29/h4-7,11,13-15H,2-3,8-10,12H2,1H3,(H,24,25,27)/t14-,15+/m1/s1.
What are the key properties of [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone?
[(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone has a molecular weight of 448.55 g/mol, XLogP of 3.43, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylmorpholin-4-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone is sourced from PubChem (CID 121414488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).