morpholin-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

C22H22N6O2S — CID 121414516

IUPACmorpholin-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
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CCOCC1
InChIInChI=1S/C22H22N6O2S/c29-22(27-7-9-30-10-8-27)14-1-2-17-18(11-14)31-21-19(17)20(23-13-24-21)26-15-4-6-28-16(12-15)3-5-25-28/h3-6,12-14H,1-2,7-11H2,(H,23,24,26)/t14-/m0/s1
InChIKeyONBNEGHKLYCASD-AWEZNQCLSA-N
MW434.53 g/mol
LogP3.05
Rot. Bonds3

About morpholin-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

morpholin-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 121414516) has the molecular formula C22H22N6O2S and a molecular weight of 434.53 g/mol. Its IUPAC name is morpholin-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 Namemorpholin-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 CID121414516
Molecular FormulaC22H22N6O2S
Molecular Weight434.53 g/mol
Exact Mass434.15
IUPAC Namemorpholin-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
SMILESO=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CCOCC1
InChIInChI=1S/C22H22N6O2S/c29-22(27-7-9-30-10-8-27)14-1-2-17-18(11-14)31-21-19(17)20(23-13-24-21)26-15-4-6-28-16(12-15)3-5-25-28/h3-6,12-14H,1-2,7-11H2,(H,23,24,26)/t14-/m0/s1
InChIKeyONBNEGHKLYCASD-AWEZNQCLSA-N
XLogP3.05
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze morpholin-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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Related Compounds

2S9KS24Syb
CID 70811211
2-[2-(1H-indol-3-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]-5-phenyl-3,4-dihydropyrazole-4-carbaldehyde
CID 155518623
N-[3-tert-butyl-1-(2-morpholin-4-ylethyl)pyrazol-5-yl]-2-[4-[[6-(1-methylpyrazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]amino]phenyl]acetamide
CID 164610326
6-[[7-(4-pyridin-2-ylpiperazine-1-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014449
N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-N-propyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 90014627
6-[[7-(2,6-dimethylmorpholine-4-carbonyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90014804
6-[[7-[4-(2-methoxyethyl)piperazine-1-carbonyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-yl]amino]-3H-1,3-benzothiazol-2-one
CID 90015153
N-ethyl-N-(2-methoxyethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118108313
N-methyl-N-(2-morpholin-4-ylethyl)-4-[(2-oxo-3H-1,3-benzothiazol-6-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 118108317
US10487092, Example 18
CID 121414371
US10487092, Example 47
CID 121414415
US10487092, Example 43
CID 121414443

Frequently Asked Questions

What is the IUPAC name of morpholin-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 morpholin-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 121414516) is morpholin-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 morpholin-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 morpholin-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 O=C([C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1)N1CCOCC1.
What is the InChIKey of morpholin-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 ONBNEGHKLYCASD-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H22N6O2S/c29-22(27-7-9-30-10-8-27)14-1-2-17-18(11-14)31-21-19(17)20(23-13-24-21)26-15-4-6-28-16(12-15)3-5-25-28/h3-6,12-14H,1-2,7-11H2,(H,23,24,26)/t14-/m0/s1.
What are the key properties of morpholin-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?
morpholin-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 434.53 g/mol, XLogP of 3.05, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for morpholin-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 121414516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).