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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H37FN10O3S — CID 178107128

IUPAC2'-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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC(C1CC(F)CN1C)n1nnc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCOC43CCCc4sc(N)c(C#N)c43)nc21
InChIInChI=1S/C31H37FN10O3S/c1-16(20-12-17(32)14-40(20)3)42-29-24(37-39-42)28(41-10-5-8-30(2,43)15-41)35-27(36-29)23-18-7-11-44-31(25(18)45-38-23)9-4-6-21-22(31)19(13-33)26(34)46-21/h16-17,20,43H,4-12,14-15,34H2,1-3H3
InChIKeyLADSEERLFPEKMV-UHFFFAOYSA-N
MW648.77 g/mol
LogP3.50
Rot. Bonds4

About 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178107128) has the molecular formula C31H37FN10O3S and a molecular weight of 648.77 g/mol. Its IUPAC name is 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name2'-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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID178107128
Molecular FormulaC31H37FN10O3S
Molecular Weight648.77 g/mol
Exact Mass648.28
IUPAC Name2'-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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESCC(C1CC(F)CN1C)n1nnc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCOC43CCCc4sc(N)c(C#N)c43)nc21
InChIInChI=1S/C31H37FN10O3S/c1-16(20-12-17(32)14-40(20)3)42-29-24(37-39-42)28(41-10-5-8-30(2,43)15-41)35-27(36-29)23-18-7-11-44-31(25(18)45-38-23)9-4-6-21-22(31)19(13-33)26(34)46-21/h16-17,20,43H,4-12,14-15,34H2,1-3H3
InChIKeyLADSEERLFPEKMV-UHFFFAOYSA-N
XLogP3.50
TPSA168.27 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds4
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.77
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Analyze 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-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
(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
2'-amino-3-[12-[1-(3-fluoro-1-methylpyrrolidin-2-yl)ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105080
(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105126
(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-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105291
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
(7S)-2'-amino-3-[(4R,7R)-12-[(1S)-1-[(2R,3S)-3-fluoro-1-methylpyrrolidin-2-yl]ethyl]-4-hydroxy-4-methyl-9-oxa-2,11,12,14,16-pentazatetracyclo[8.6.1.02,7.013,17]heptadeca-1(16),10,13(17),14-tetraen-15-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105425
2'-amino-3-[5-amino-4-[amino-[1-(4-fluoro-1-methylpyrrolidin-2-yl)ethyl]amino]-6-(3-hydroxy-3-methylpiperidin-1-yl)pyrimidin-2-yl]spiro[4,6-dihydropyrano[3,4-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105450

Frequently Asked Questions

What is the IUPAC name of 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178107128) is 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CC(C1CC(F)CN1C)n1nnc2c(N3CCCC(C)(O)C3)nc(-c3noc4c3CCOC43CCCc4sc(N)c(C#N)c43)nc21.
What is the InChIKey of 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is LADSEERLFPEKMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37FN10O3S/c1-16(20-12-17(32)14-40(20)3)42-29-24(37-39-42)28(41-10-5-8-30(2,43)15-41)35-27(36-29)23-18-7-11-44-31(25(18)45-38-23)9-4-6-21-22(31)19(13-33)26(34)46-21/h16-17,20,43H,4-12,14-15,34H2,1-3H3.
What are the key properties of 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 648.77 g/mol, XLogP of 3.50, 4 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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[4,5-dihydropyrano[4,3-d][1,2]oxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178107128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).