2'-amino-3-[1-[1-(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]-3'-carbonitrile

C28H32N8OS2 — CID 178104820

IUPAC2'-amino-3-[1-[1-(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]-3'-carbonitrile
SMILESCSc1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)C1CCCN1C
InChIInChI=1S/C28H32N8OS2/c1-15(19-8-6-12-35(19)2)36-26-18(14-31-36)27(38-3)33-25(32-26)22-16-7-4-10-28(23(16)37-34-22)11-5-9-20-21(28)17(13-29)24(30)39-20/h14-15,19H,4-12,30H2,1-3H3
InChIKeyVZVVHGBXQSDKJF-UHFFFAOYSA-N
MW560.75 g/mol
LogP5.33
Rot. Bonds4

About 2'-amino-3-[1-[1-(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]-3'-carbonitrile

2'-amino-3-[1-[1-(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]-3'-carbonitrile (PubChem CID 178104820) has the molecular formula C28H32N8OS2 and a molecular weight of 560.75 g/mol. Its IUPAC name is 2'-amino-3-[1-[1-(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]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-3-[1-[1-(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]-3'-carbonitrile
PubChem CID178104820
Molecular FormulaC28H32N8OS2
Molecular Weight560.75 g/mol
Exact Mass560.21
IUPAC Name2'-amino-3-[1-[1-(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]-3'-carbonitrile
SMILESCSc1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)C1CCCN1C
InChIInChI=1S/C28H32N8OS2/c1-15(19-8-6-12-35(19)2)36-26-18(14-31-36)27(38-3)33-25(32-26)22-16-7-4-10-28(23(16)37-34-22)11-5-9-20-21(28)17(13-29)24(30)39-20/h14-15,19H,4-12,30H2,1-3H3
InChIKeyVZVVHGBXQSDKJF-UHFFFAOYSA-N
XLogP5.33
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500560.75
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 2'-amino-3-[1-[1-(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]-3'-carbonitrile with MolForge

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Related Compounds

(7S)-2'-amino-3-[4-(cyclopropylamino)-1-[(1S)-1-[(2S)-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 178105006
(7S)-2'-amino-3-[4-(2,2-difluoroethylamino)-1-[(1S)-1-[(2S)-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 178106746
(7S)-2'-amino-3-[4-[(3S)-3-cyano-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 178106282
(7S)-2'-amino-3-[4-[(2-hydroxy-2-methylpropyl)amino]-1-[(1S)-1-[(2S)-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 178107093
(7S)-2'-amino-3-[4-[(3S,4S)-3-cyano-4-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 178107602
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(5-oxo-1,4-diazepan-1-yl)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 178106564
2'-amino-3-[4-(3-cyano-4-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 178106302
(7S)-2'-amino-3-[1-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-4-(2-oxa-8-azaspiro[3.5]nonan-8-yl)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 178105779
2'-amino-3-[4-(3-ethyl-3-methylpiperidin-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 178105307
2'-amino-3-[4-(3,4-dihydroxy-3-methylpiperidin-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 178106127
2'-amino-3-[4-(4-chloro-3-methylpyrazol-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 178106136
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[5,4-d]pyrimidin-4-yl]-N-methylpyrazole-4-carboxamide
CID 178105424

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[1-[1-(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]-3'-carbonitrile?
The IUPAC name of 2'-amino-3-[1-[1-(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]-3'-carbonitrile (CID 178104820) is 2'-amino-3-[1-[1-(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]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-3-[1-[1-(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]-3'-carbonitrile?
The canonical SMILES for 2'-amino-3-[1-[1-(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]-3'-carbonitrile is CSc1nc(-c2noc3c2CCCC32CCCc3sc(N)c(C#N)c32)nc2c1cnn2C(C)C1CCCN1C.
What is the InChIKey of 2'-amino-3-[1-[1-(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]-3'-carbonitrile?
The InChIKey is VZVVHGBXQSDKJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32N8OS2/c1-15(19-8-6-12-35(19)2)36-26-18(14-31-36)27(38-3)33-25(32-26)22-16-7-4-10-28(23(16)37-34-22)11-5-9-20-21(28)17(13-29)24(30)39-20/h14-15,19H,4-12,30H2,1-3H3.
What are the key properties of 2'-amino-3-[1-[1-(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]-3'-carbonitrile?
2'-amino-3-[1-[1-(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]-3'-carbonitrile has a molecular weight of 560.75 g/mol, XLogP of 5.33, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3-[1-[1-(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]-3'-carbonitrile is sourced from PubChem (CID 178104820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).