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

C31H38FN9O3S — CID 178105793

IUPAC2'-amino-3-[1-[1-(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
SMILESCC(C1CC(F)CN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3COCC43CCCc4sc(N)c(C#N)c43)nc21
InChIInChI=1S/C31H38FN9O3S/c1-16(21-9-17(32)12-39(21)4)41-29-19(11-35-41)28(40(5)14-30(2,3)42)36-27(37-29)24-20-13-43-15-31(25(20)44-38-24)8-6-7-22-23(31)18(10-33)26(34)45-22/h11,16-17,21,42H,6-9,12-15,34H2,1-5H3
InChIKeyUQDSUBVJDXKJNZ-UHFFFAOYSA-N
MW635.77 g/mol
LogP3.96
Rot. Bonds6

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

2'-amino-3-[1-[1-(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 (PubChem CID 178105793) has the molecular formula C31H38FN9O3S and a molecular weight of 635.77 g/mol. Its IUPAC name is 2'-amino-3-[1-[1-(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.

Molecular Properties

Compound Name2'-amino-3-[1-[1-(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
PubChem CID178105793
Molecular FormulaC31H38FN9O3S
Molecular Weight635.77 g/mol
Exact Mass635.28
IUPAC Name2'-amino-3-[1-[1-(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
SMILESCC(C1CC(F)CN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3COCC43CCCc4sc(N)c(C#N)c43)nc21
InChIInChI=1S/C31H38FN9O3S/c1-16(21-9-17(32)12-39(21)4)41-29-19(11-35-41)28(40(5)14-30(2,3)42)36-27(37-29)24-20-13-43-15-31(25(20)44-38-24)8-6-7-22-23(31)18(10-33)26(34)45-22/h11,16-17,21,42H,6-9,12-15,34H2,1-5H3
InChIKeyUQDSUBVJDXKJNZ-UHFFFAOYSA-N
XLogP3.96
TPSA155.38 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 53.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

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

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Related Compounds

US20240174690, Example II-28
CID 168850566
US20240174690, Example II-154
CID 168850680
US20240174690, Example II-27
CID 168850683
US20240174690, Example II-144
CID 168850780
US20240174690, Example II-83
CID 168850861
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 170025411
(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(1-methylpyrazol-3-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170031019
(4S)-2-amino-4-[4-butyl-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]-1,2-oxazol-5-yl]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 170031025
(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-methyltriazol-4-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 171595600
(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

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[1-[1-(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?
The IUPAC name of 2'-amino-3-[1-[1-(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 178105793) is 2'-amino-3-[1-[1-(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.
What is the SMILES notation for 2'-amino-3-[1-[1-(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?
The canonical SMILES for 2'-amino-3-[1-[1-(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 is CC(C1CC(F)CN1C)n1ncc2c(N(C)CC(C)(C)O)nc(-c3noc4c3COCC43CCCc4sc(N)c(C#N)c43)nc21.
What is the InChIKey of 2'-amino-3-[1-[1-(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?
The InChIKey is UQDSUBVJDXKJNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38FN9O3S/c1-16(21-9-17(32)12-39(21)4)41-29-19(11-35-41)28(40(5)14-30(2,3)42)36-27(37-29)24-20-13-43-15-31(25(20)44-38-24)8-6-7-22-23(31)18(10-33)26(34)45-22/h11,16-17,21,42H,6-9,12-15,34H2,1-5H3.
What are the key properties of 2'-amino-3-[1-[1-(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?
2'-amino-3-[1-[1-(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 has a molecular weight of 635.77 g/mol, XLogP of 3.96, 6 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-3-[1-[1-(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 is sourced from PubChem (CID 178105793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).