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

C27H31N9OS2 — CID 178105713

IUPAC(7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1nnn2C(C)[C@@H]1CCCN1C
InChIInChI=1S/C27H31N9OS2/c1-14(17-8-6-12-35(17)2)36-25-21(32-34-36)26(38-3)31-24(30-25)20-15-7-4-10-27(22(15)37-33-20)11-5-9-18-19(27)16(13-28)23(29)39-18/h14,17H,4-12,29H2,1-3H3/t14?,17-,27-/m0/s1
InChIKeyUAIGWZNCTLWTFH-PQIBOZFLSA-N
MW561.74 g/mol
LogP4.73
Rot. Bonds4

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

(7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105713) has the molecular formula C27H31N9OS2 and a molecular weight of 561.74 g/mol. Its IUPAC name is (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-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-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID178105713
Molecular FormulaC27H31N9OS2
Molecular Weight561.74 g/mol
Exact Mass561.21
IUPAC Name(7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1nnn2C(C)[C@@H]1CCCN1C
InChIInChI=1S/C27H31N9OS2/c1-14(17-8-6-12-35(17)2)36-25-21(32-34-36)26(38-3)31-24(30-25)20-15-7-4-10-27(22(15)37-33-20)11-5-9-18-19(27)16(13-28)23(29)39-18/h14,17H,4-12,29H2,1-3H3/t14?,17-,27-/m0/s1
InChIKeyUAIGWZNCTLWTFH-PQIBOZFLSA-N
XLogP4.73
TPSA135.57 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.74
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Analyze (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-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-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
(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-[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
2'-amino-3-[3-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]-7-(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 178105359
2'-amino-3-[4-(2,2-difluoroethylamino)-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 178105434
(7S)-2'-amino-3-[1-[(3R,4R)-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 178105457

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-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-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[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 178105713) is (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-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-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-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-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CSc1nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)nc2c1nnn2C(C)[C@@H]1CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is UAIGWZNCTLWTFH-PQIBOZFLSA-N. The full InChI is InChI=1S/C27H31N9OS2/c1-14(17-8-6-12-35(17)2)36-25-21(32-34-36)26(38-3)31-24(30-25)20-15-7-4-10-27(22(15)37-33-20)11-5-9-18-19(27)16(13-28)23(29)39-18/h14,17H,4-12,29H2,1-3H3/t14?,17-,27-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 561.74 g/mol, XLogP of 4.73, 4 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[3-[1-[(2S)-1-methylpyrrolidin-2-yl]ethyl]-7-methylsulfanyltriazolo[4,5-d]pyrimidin-5-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178105713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).