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

C29H34FN7O2S — CID 177118268

IUPACN'-[(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
SMILESC[C@H](Oc1nccc(-c2onc3c2CCC[C@@]32CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H34FN7O2S/c1-17(22-13-18(30)15-37(22)4)38-28-32-12-9-21(34-28)25-19-7-5-10-29(26(19)35-39-25)11-6-8-23-24(29)20(14-31)27(40-23)33-16-36(2)3/h9,12,16-18,22H,5-8,10-11,13,15H2,1-4H3/b33-16+/t17-,18+,22-,29-/m0/s1
InChIKeySUGGXZUDDOTQSR-DJOVVKEUSA-N
MW563.70 g/mol
LogP5.05
Rot. Bonds6

About 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

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 (PubChem CID 177118268) has the molecular formula C29H34FN7O2S and a molecular weight of 563.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN'-[(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
PubChem CID177118268
Molecular FormulaC29H34FN7O2S
Molecular Weight563.70 g/mol
Exact Mass563.25
IUPAC NameN'-[(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
SMILESC[C@H](Oc1nccc(-c2onc3c2CCC[C@@]32CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
InChIInChI=1S/C29H34FN7O2S/c1-17(22-13-18(30)15-37(22)4)38-28-32-12-9-21(34-28)25-19-7-5-10-29(26(19)35-39-25)11-6-8-23-24(29)20(14-31)27(40-23)33-16-36(2)3/h9,12,16-18,22H,5-8,10-11,13,15H2,1-4H3/b33-16+/t17-,18+,22-,29-/m0/s1
InChIKeySUGGXZUDDOTQSR-DJOVVKEUSA-N
XLogP5.05
TPSA103.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500563.70
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 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 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
US20240174690, Example II-120
CID 168850752
US20240174690, Example II-144
CID 168850780
(7S)-2'-amino-3-[6-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168909730
(7S)-2'-amino-3-[6-[(3S,5S)-4-(2-fluoroprop-2-enoyl)-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-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 168909750
(7S)-2'-amino-3-[6-[(3S)-4-(2-fluoroprop-2-enoyl)-3-methylpiperazin-1-yl]-2-[(1S)-1-[(2S)-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 169985468
(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
(7S)-2'-amino-3-[6-[(3S,5S)-4-[(E)-4-fluorobut-2-enoyl]-3,5-dimethylpiperazin-1-yl]-2-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 176803129
(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
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
US20240174690, Example II-85
CID 168850450

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](Oc1nccc(-c2onc3c2CCC[C@@]32CCCc3sc(/N=C/N(C)C)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.
What is the InChIKey of 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?
The InChIKey is SUGGXZUDDOTQSR-DJOVVKEUSA-N. The full InChI is InChI=1S/C29H34FN7O2S/c1-17(22-13-18(30)15-37(22)4)38-28-32-12-9-21(34-28)25-19-7-5-10-29(26(19)35-39-25)11-6-8-23-24(29)20(14-31)27(40-23)33-16-36(2)3/h9,12,16-18,22H,5-8,10-11,13,15H2,1-4H3/b33-16+/t17-,18+,22-,29-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 563.70 g/mol, XLogP of 5.05, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177118268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).