[(3S,5R)-3,5-dimethylmorpholin-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

C24H26N6O2S — CID 121414489

IUPAC[(3S,5R)-3,5-dimethylmorpholin-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]1COC[C@H](C)N1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C24H26N6O2S/c1-14-11-32-12-15(2)30(14)24(31)16-3-4-19-20(9-16)33-23-21(19)22(25-13-26-23)28-17-6-8-29-18(10-17)5-7-27-29/h5-8,10,13-16H,3-4,9,11-12H2,1-2H3,(H,25,26,28)/t14-,15+,16-/m0/s1
InChIKeyVXEVFCGLVNWCJI-XHSDSOJGSA-N
MW462.58 g/mol
LogP3.82
Rot. Bonds3

About [(3S,5R)-3,5-dimethylmorpholin-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

[(3S,5R)-3,5-dimethylmorpholin-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 121414489) has the molecular formula C24H26N6O2S and a molecular weight of 462.58 g/mol. Its IUPAC name is [(3S,5R)-3,5-dimethylmorpholin-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[(3S,5R)-3,5-dimethylmorpholin-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 CID121414489
Molecular FormulaC24H26N6O2S
Molecular Weight462.58 g/mol
Exact Mass462.18
IUPAC Name[(3S,5R)-3,5-dimethylmorpholin-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]1COC[C@H](C)N1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1
InChIInChI=1S/C24H26N6O2S/c1-14-11-32-12-15(2)30(14)24(31)16-3-4-19-20(9-16)33-23-21(19)22(25-13-26-23)28-17-6-8-29-18(10-17)5-7-27-29/h5-8,10,13-16H,3-4,9,11-12H2,1-2H3,(H,25,26,28)/t14-,15+,16-/m0/s1
InChIKeyVXEVFCGLVNWCJI-XHSDSOJGSA-N
XLogP3.82
TPSA84.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(3S,5R)-3,5-dimethylmorpholin-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

N,N-dimethyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide
CID 121414486
3-azabicyclo[3.1.0]hexan-3-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 121414617
1-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]azetidine-3-carbonitrile
CID 121414548
[(1R,4R)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 161039112
2-[methyl-[(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carbonyl]amino]ethylcarbamic acid
CID 134587569
(7S)-N-(2-hydroxy-2-methylpropyl)-N-methyl-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxamide;(7S)-4-(pyrazolo[1,5-a]pyridin-5-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidine-7-carboxylic acid
CID 160839631
[4-(3-chloro-4-fluoroanilino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(2,5-dimethylpyrrolidin-1-yl)methanone
CID 58774614
[(3S)-3-methylmorpholin-4-yl]-[(7S)-4-(7-thia-8-azabicyclo[4.2.0]octa-1(6),2,4-trien-4-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]methanone
CID 118554302
[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(2S,6S)-2,6-dimethylmorpholin-4-yl]methanone
CID 121414608
[4-(2,3-dihydro-1,2,3-benzothiadiazol-6-ylamino)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(3-methylmorpholin-4-yl)methanone
CID 123786190
[(7S)-4-[(6-methoxypyrazolo[1,5-a]pyridin-5-yl)amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-(4-methylpiperazin-1-yl)methanone
CID 121414514
[(7S)-4-[[6-(dimethylamino)pyrazolo[1,5-a]pyridin-5-yl]amino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-7-yl]-[(1R,4R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methanone
CID 121414433

Frequently Asked Questions

What is the IUPAC name of [(3S,5R)-3,5-dimethylmorpholin-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 [(3S,5R)-3,5-dimethylmorpholin-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 121414489) is [(3S,5R)-3,5-dimethylmorpholin-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 [(3S,5R)-3,5-dimethylmorpholin-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 [(3S,5R)-3,5-dimethylmorpholin-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]1COC[C@H](C)N1C(=O)[C@H]1CCc2c(sc3ncnc(Nc4ccn5nccc5c4)c23)C1.
What is the InChIKey of [(3S,5R)-3,5-dimethylmorpholin-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 VXEVFCGLVNWCJI-XHSDSOJGSA-N. The full InChI is InChI=1S/C24H26N6O2S/c1-14-11-32-12-15(2)30(14)24(31)16-3-4-19-20(9-16)33-23-21(19)22(25-13-26-23)28-17-6-8-29-18(10-17)5-7-27-29/h5-8,10,13-16H,3-4,9,11-12H2,1-2H3,(H,25,26,28)/t14-,15+,16-/m0/s1.
What are the key properties of [(3S,5R)-3,5-dimethylmorpholin-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?
[(3S,5R)-3,5-dimethylmorpholin-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 462.58 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,5R)-3,5-dimethylmorpholin-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 121414489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).