(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C27H29FN8O2S2 — CID 178105943

IUPAC(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCN1C[C@@H](Cn2ncc3c(S(C)=O)nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)[C@@H](F)C1
InChIInChI=1S/C27H29FN8O2S2/c1-35-11-14(18(28)13-35)12-36-25-17(10-31-36)26(40(2)37)33-24(32-25)21-15-5-3-7-27(22(15)38-34-21)8-4-6-19-20(27)16(9-29)23(30)39-19/h10,14,18H,3-8,11-13,30H2,1-2H3/t14-,18-,27-,40?/m0/s1
InChIKeyBFXJVZLVMSLWBL-LHVXASRRSA-N
MW580.72 g/mol
LogP3.59
Rot. Bonds4

About (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105943) has the molecular formula C27H29FN8O2S2 and a molecular weight of 580.72 g/mol. Its IUPAC name is (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID178105943
Molecular FormulaC27H29FN8O2S2
Molecular Weight580.72 g/mol
Exact Mass580.18
IUPAC Name(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCN1C[C@@H](Cn2ncc3c(S(C)=O)nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)[C@@H](F)C1
InChIInChI=1S/C27H29FN8O2S2/c1-35-11-14(18(28)13-35)12-36-25-17(10-31-36)26(40(2)37)33-24(32-25)21-15-5-3-7-27(22(15)38-34-21)8-4-6-19-20(27)16(9-29)23(30)39-19/h10,14,18H,3-8,11-13,30H2,1-2H3/t14-,18-,27-,40?/m0/s1
InChIKeyBFXJVZLVMSLWBL-LHVXASRRSA-N
XLogP3.59
TPSA139.75 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile with MolForge

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Related Compounds

(7S)-2'-amino-3-[4-[(3R)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104682
2-Amino-4-[3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]-4,5,6,7-tetrahydro-1,2-benzoxazol-7-yl]-5-propylthiophene-3-carbonitrile
CID 178104686
2'-amino-3-[4-[3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104734
(7S)-2'-amino-3-[3-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-7-[(3R)-3-hydroxy-3-methylpiperidin-1-yl]triazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104819
tert-butyl N-[(7S)-3'-cyano-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-methylsulfanylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]carbamate
CID 178104821
2'-amino-3-[3-fluoro-1-[1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[3,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104828
(7S)-2'-amino-3-[4-(2,2-difluoro-5,8-diazaspiro[3.5]nonan-8-yl)-1-[(1S)-1-(1-methylpyrrolidin-2-yl)ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178104889
N-[3-[(1R)-1-[[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[3,4-d]pyrimidin-4-yl]amino]ethyl]-2-pyridinyl]-2,2,2-trifluoroacetamide
CID 178104952
(7S)-2'-amino-3-[4-[(3S,5S)-5-fluoro-3-hydroxy-3-methylpiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105064
(7S)-2'-amino-3-[1-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105065
(7S)-2'-amino-3-[4-[(3S)-3-(difluoromethyl)-3-hydroxypiperidin-1-yl]-1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105262
2'-amino-3-[1-(4-fluoro-1-methylpyrrolidin-3-yl)-4-[(2-hydroxy-2-methylpropyl)-methylamino]pyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105319

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105943) is (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CN1C[C@@H](Cn2ncc3c(S(C)=O)nc(-c4noc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)[C@@H](F)C1.
What is the InChIKey of (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is BFXJVZLVMSLWBL-LHVXASRRSA-N. The full InChI is InChI=1S/C27H29FN8O2S2/c1-35-11-14(18(28)13-35)12-36-25-17(10-31-36)26(40(2)37)33-24(32-25)21-15-5-3-7-27(22(15)38-34-21)8-4-6-19-20(27)16(9-29)23(30)39-19/h10,14,18H,3-8,11-13,30H2,1-2H3/t14-,18-,27-,40?/m0/s1.
What are the key properties of (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 580.72 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[1-[[(3S,4R)-4-fluoro-1-methylpyrrolidin-3-yl]methyl]-4-methylsulfinylpyrazolo[5,4-d]pyrimidin-6-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).