2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C25H27F2N7OS — CID 177118251

IUPAC2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C25H27F2N7OS/c1-14-12-30-7-3-9-34(14)23-31-8-5-17(32-23)20-15-10-25(26,27)13-24(21(15)35-33-20)6-2-4-18-19(24)16(11-28)22(29)36-18/h5,8,14,30H,2-4,6-7,9-10,12-13,29H2,1H3/t14-,24?/m0/s1
InChIKeyRQTFHHLLZAZBQF-LNYMIDHXSA-N
MW511.60 g/mol
LogP4.04
Rot. Bonds2

About 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 177118251) has the molecular formula C25H27F2N7OS and a molecular weight of 511.60 g/mol. Its IUPAC name is 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

Compound Name2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID177118251
Molecular FormulaC25H27F2N7OS
Molecular Weight511.60 g/mol
Exact Mass511.20
IUPAC Name2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCc3sc(N)c(C#N)c32)n1
InChIInChI=1S/C25H27F2N7OS/c1-14-12-30-7-3-9-34(14)23-31-8-5-17(32-23)20-15-10-25(26,27)13-24(21(15)35-33-20)6-2-4-18-19(24)16(11-28)22(29)36-18/h5,8,14,30H,2-4,6-7,9-10,12-13,29H2,1H3/t14-,24?/m0/s1
InChIKeyRQTFHHLLZAZBQF-LNYMIDHXSA-N
XLogP4.04
TPSA116.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.60
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

(S)-2-amino-3'-(2-((S)-2-methylpiperazin-1-yl)pyrimidin-4-yl)-5',6,6',7-tetrahydro-4'H,5H-spiro[benzo[b]thiophene-4,7'-benzo[d]isoxazole]-3-carbonitrile
CID 168268198
US20240174690, Example I-15
CID 168850708
N-[3-[6-[(7S)-2'-amino-3'-cyanospiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3-yl]-2-[(2S)-2-methylpiperazin-1-yl]pyrimidin-4-yl]-3-azabicyclo[3.2.1]octan-8-yl]-2-fluoroimidazole-1-carboxamide
CID 176946645
(7S)-2'-amino-3-[6-[difluoromethyl-[1,1-dioxo-2-(triazole-1-carbonyl)thiazepan-4-yl]amino]-2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176947118
5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,2'-cyclohexane]-1'-one
CID 177118238
(7S)-2'-amino-3-[2-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 177118247
N'-[(7S)-3'-cyano-3-[2-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-2'-yl]-N,N-dimethylmethanimidamide
CID 177118268
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
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
2'-amino-3-[4-(3,3-difluoropiperidin-1-yl)-5-methanimidoyl-6-[1-(1-methylpyrrolidin-2-yl)ethylamino]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178105043
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
2'-amino-3-[4-[1-(2-amino-3-pyridinyl)ethyl-ethylamino]-1-[1-(4-fluoro-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 178105663

Frequently Asked Questions

What is the IUPAC name of 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The IUPAC name of 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 177118251) is 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.
What is the SMILES notation for 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The canonical SMILES for 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H]1CNCCCN1c1nccc(-c2noc3c2CC(F)(F)CC32CCCc3sc(N)c(C#N)c32)n1.
What is the InChIKey of 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is RQTFHHLLZAZBQF-LNYMIDHXSA-N. The full InChI is InChI=1S/C25H27F2N7OS/c1-14-12-30-7-3-9-34(14)23-31-8-5-17(32-23)20-15-10-25(26,27)13-24(21(15)35-33-20)6-2-4-18-19(24)16(11-28)22(29)36-18/h5,8,14,30H,2-4,6-7,9-10,12-13,29H2,1H3/t14-,24?/m0/s1.
What are the key properties of 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 511.60 g/mol, XLogP of 4.04, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-amino-5,5-difluoro-3-[2-[(2S)-2-methyl-1,4-diazepan-1-yl]pyrimidin-4-yl]spiro[4,6-dihydro-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 177118251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).