(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

C20H23N5O2S — CID 178105403

IUPAC(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCCc1[nH]nc2nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc(SC)c12
InChIInChI=1S/C20H23N5O2S/c1-3-12-14-17(24-23-12)21-18(22-19(14)28-2)15-11-7-6-10-20(16(11)27-25-15)9-5-4-8-13(20)26/h3-10H2,1-2H3,(H,21,22,23,24)/t20-/m1/s1
InChIKeyYQSVJCKUEULPES-HXUWFJFHSA-N
MW397.50 g/mol
LogP4.01
Rot. Bonds3

About (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one

(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (PubChem CID 178105403) has the molecular formula C20H23N5O2S and a molecular weight of 397.50 g/mol. Its IUPAC name is (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.

Molecular Properties

Compound Name(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
PubChem CID178105403
Molecular FormulaC20H23N5O2S
Molecular Weight397.50 g/mol
Exact Mass397.16
IUPAC Name(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
SMILESCCc1[nH]nc2nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc(SC)c12
InChIInChI=1S/C20H23N5O2S/c1-3-12-14-17(24-23-12)21-18(22-19(14)28-2)15-11-7-6-10-20(16(11)27-25-15)9-5-4-8-13(20)26/h3-10H2,1-2H3,(H,21,22,23,24)/t20-/m1/s1
InChIKeyYQSVJCKUEULPES-HXUWFJFHSA-N
XLogP4.01
TPSA97.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one with MolForge

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Related Compounds

(7S)-3-(4-chloro-6-methoxypyrimidin-2-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 177320914
(7S)-3-[4-(4,7-diazaspiro[2.5]octan-7-yl)-5-fluoro-6-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850490
(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-carboximidamide
CID 168850962
(7S)-3-[4-imidazol-1-yl-6-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168910820
CID 178105416
CID 178105416
(7S)-3-[4-(2-methylimidazol-1-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850915
(7S)-3-[1-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethyl]pyrazolo[5,4-b]pyridin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178106708
(7S)-3-[4-(5,8-diazaspiro[3.5]nonan-8-yl)-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850546
(7S)-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxa-5,8-diazaspiro[3.5]nonan-8-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850376
(7S)-3-[4-chloro-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 178104856
[2-[(7S)-2'-oxospiro[5,6-dihydro-4H-1,2-benzoxazole-7,1'-cyclohexane]-3-yl]spiro[5,7-dihydropyrano[4,3-d]pyrimidine-8,3'-oxolane]-4-yl] trifluoromethanesulfonate
CID 176594002
(7S)-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-([1,2,4]triazolo[1,5-a]pyridin-7-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 168850794

Frequently Asked Questions

What is the IUPAC name of (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The IUPAC name of (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one (CID 178105403) is (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one.
What is the SMILES notation for (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The canonical SMILES for (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is CCc1[nH]nc2nc(-c3noc4c3CCC[C@@]43CCCCC3=O)nc(SC)c12.
What is the InChIKey of (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
The InChIKey is YQSVJCKUEULPES-HXUWFJFHSA-N. The full InChI is InChI=1S/C20H23N5O2S/c1-3-12-14-17(24-23-12)21-18(22-19(14)28-2)15-11-7-6-10-20(16(11)27-25-15)9-5-4-8-13(20)26/h3-10H2,1-2H3,(H,21,22,23,24)/t20-/m1/s1.
What are the key properties of (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one?
(7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one has a molecular weight of 397.50 g/mol, XLogP of 4.01, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-3-(3-ethyl-4-methylsulfanyl-2H-pyrazolo[3,4-d]pyrimidin-6-yl)spiro[5,6-dihydro-4H-1,2-benzoxazole-7,2'-cyclohexane]-1'-one is sourced from PubChem (CID 178105403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).