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

C27H32N6O2S — CID 177118264

IUPAC(7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1nccc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@]1(C)CCCN1C
InChIInChI=1S/C27H32N6O2S/c1-16(26(2)10-6-14-33(26)3)34-25-30-13-9-19(31-25)22-17-7-4-11-27(23(17)35-32-22)12-5-8-20-21(27)18(15-28)24(29)36-20/h9,13,16H,4-8,10-12,14,29H2,1-3H3/t16-,26+,27-/m0/s1
InChIKeyPESYSEJYIQKMAQ-GENHPLMOSA-N
MW504.66 g/mol
LogP4.86
Rot. Bonds4

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

(7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 177118264) has the molecular formula C27H32N6O2S and a molecular weight of 504.66 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
PubChem CID177118264
Molecular FormulaC27H32N6O2S
Molecular Weight504.66 g/mol
Exact Mass504.23
IUPAC Name(7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
SMILESC[C@H](Oc1nccc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@]1(C)CCCN1C
InChIInChI=1S/C27H32N6O2S/c1-16(26(2)10-6-14-33(26)3)34-25-30-13-9-19(31-25)22-17-7-4-11-27(23(17)35-32-22)12-5-8-20-21(27)18(15-28)24(29)36-20/h9,13,16H,4-8,10-12,14,29H2,1-3H3/t16-,26+,27-/m0/s1
InChIKeyPESYSEJYIQKMAQ-GENHPLMOSA-N
XLogP4.86
TPSA114.09 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.66
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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

(3'Z,4S)-2-amino-3'-[amino-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910172
(3'Z,4S)-2-amino-3'-[amino-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile;ethane
CID 168910171
2'-amino-3-[2-(2-methylpiperazin-1-yl)pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 170458973
(8R)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[4,5,6,7-tetrahydrocyclohepta[d][1,2]oxazole-8,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 178106196
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-[1-(1,3-oxazol-2-ylmethyl)pyrazol-3-yl]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850947
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850888
(7S)-2'-amino-3-[4-chloro-6-[(1S)-1-[(2S,3S)-1,3-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 170030616
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-pyrrolo[2,3-d]pyrimidin-1-ylpyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850996
(7S)-2'-amino-3-[6-[(3S,5S)-3,5-dimethyl-4-prop-2-enoylpiperazin-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 168909777
(7S)-2'-amino-3-[4-azido-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850880
(4S)-2-amino-4-[5-ethyl-4-[2-[(1S)-1-[(2S)-pyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]-1,3-oxazol-2-yl]-4-methyl-6,7-dihydro-5H-1-benzothiophene-3-carbonitrile
CID 168909515
(7S)-2'-amino-3-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(2-oxo-1,3-oxazolidin-3-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
CID 168850582

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-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 177118264) is (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-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-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1nccc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@]1(C)CCCN1C.
What is the InChIKey of (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
The InChIKey is PESYSEJYIQKMAQ-GENHPLMOSA-N. The full InChI is InChI=1S/C27H32N6O2S/c1-16(26(2)10-6-14-33(26)3)34-25-30-13-9-19(31-25)22-17-7-4-11-27(23(17)35-32-22)12-5-8-20-21(27)18(15-28)24(29)36-20/h9,13,16H,4-8,10-12,14,29H2,1-3H3/t16-,26+,27-/m0/s1.
What are the key properties of (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?
(7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 504.66 g/mol, XLogP of 4.86, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2'-amino-3-[2-[(1S)-1-[(2R)-1,2-dimethylpyrrolidin-2-yl]ethoxy]pyrimidin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 177118264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).