(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

C27H34N6O2S — CID 168910172

IUPAC(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
SMILESC[C@H](Oc1nccc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@]1(C)CCCN1C
InChIInChI=1S/C27H34N6O2S/c1-16(26(2)10-6-14-33(26)3)35-25-31-13-9-19(32-25)22(29)17-7-4-11-27(23(17)34)12-5-8-20-21(27)18(15-28)24(30)36-20/h9,13,16H,4-8,10-12,14,29-30H2,1-3H3/b22-17-/t16-,26+,27-/m0/s1
InChIKeyZAICULHLOJVIOV-PXZFXJBVSA-N
MW506.68 g/mol
LogP3.94
Rot. Bonds4

About (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

(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 (PubChem CID 168910172) has the molecular formula C27H34N6O2S and a molecular weight of 506.68 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID168910172
Molecular FormulaC27H34N6O2S
Molecular Weight506.68 g/mol
Exact Mass506.25
IUPAC Name(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
SMILESC[C@H](Oc1nccc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@]1(C)CCCN1C
InChIInChI=1S/C27H34N6O2S/c1-16(26(2)10-6-14-33(26)3)35-25-31-13-9-19(32-25)22(29)17-7-4-11-27(23(17)34)12-5-8-20-21(27)18(15-28)24(30)36-20/h9,13,16H,4-8,10-12,14,29-30H2,1-3H3/b22-17-/t16-,26+,27-/m0/s1
InChIKeyZAICULHLOJVIOV-PXZFXJBVSA-N
XLogP3.94
TPSA131.15 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.68
LogP ≤ 53.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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;ethane
CID 168910171
(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
(3'Z,4S)-2-amino-3'-[amino-[2-[(2S)-2-methyl-4-(oxan-4-yl)-1,4-diazepan-1-yl]pyrimidin-4-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910318
(5'E)-2-amino-5'-[amino-[2-(1,4-diazepan-1-yl)pyrimidin-4-yl]methylidene]-4'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-thiane]-3-carbonitrile
CID 168910255
(4S)-2-amino-3'-[amino-[4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6-(oxan-4-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 174071412
N'-[(4S)-2'-amino-3-cyano-1'-[2-[1-(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)ethoxy]pyrimidine-4-carbonyl]spiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexene]-2-yl]-N,N-dimethylmethanimidamide
CID 174073240
(3'Z,4S)-2-amino-3'-[amino-[4-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6-(3-oxa-7,9-diazabicyclo[3.3.1]nonan-7-yl)pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 168910688
(4S)-2-amino-3'-[amino-[5-fluoro-4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-[(5S)-5-methyl-4,7-diazaspiro[2.5]octan-7-yl]pyrimidin-2-yl]methylidene]-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,1'-cyclohexane]-3-carbonitrile
CID 174071498
(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
(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
tert-butyl N-[[(7R)-2-[(Z)-amino-[(4S)-2-amino-3-cyano-2'-oxospiro[6,7-dihydro-5H-1-benzothiophene-4,3'-cyclohexane]-1'-ylidene]methyl]-4-[(2S)-6-(methylamino)hexan-2-yl]oxy-6,7-dihydro-5H-cyclopenta[d]pyrimidin-7-yl]methyl]-N-(2-hydroxyethyl)carbamate
CID 172612654
(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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is C[C@H](Oc1nccc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@]1(C)CCCN1C.
What is the InChIKey of (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?
The InChIKey is ZAICULHLOJVIOV-PXZFXJBVSA-N. The full InChI is InChI=1S/C27H34N6O2S/c1-16(26(2)10-6-14-33(26)3)35-25-31-13-9-19(32-25)22(29)17-7-4-11-27(23(17)34)12-5-8-20-21(27)18(15-28)24(30)36-20/h9,13,16H,4-8,10-12,14,29-30H2,1-3H3/b22-17-/t16-,26+,27-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 506.68 g/mol, XLogP of 3.94, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 168910172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).