(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

C29H40N6O2S — CID 168910171

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;ethane

(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 (PubChem CID 168910171) has the molecular formula C29H40N6O2S and a molecular weight of 536.75 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;ethane.

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;ethane
• PubChem CID: 168910171
• Molecular Formula: C29H40N6O2S
• Molecular Weight: 536.75 g/mol
• Exact Mass: 536.29
• 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;ethane
• SMILES: CC.C[C@H](Oc1nccc(/C(N)=C2\CCC[C@@]3(CCCc4sc(N)c(C#N)c43)C2=O)n1)[C@@]1(C)CCCN1C
• InChI: InChI=1S/C27H34N6O2S.C2H6/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;1-2/h9,13,16H,4-8,10-12,14,29-30H2,1-3H3;1-2H3/b22-17-;/t16-,26+,27-;/m0./s1
• InChIKey: JDAQZGBHAZWGTD-INRXJENESA-N
• XLogP: 4.97
• TPSA: 131.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.75
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

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;ethane?

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;ethane (CID 168910171) 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;ethane.

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;ethane?

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;ethane is CC.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;ethane?

The InChIKey is JDAQZGBHAZWGTD-INRXJENESA-N. The full InChI is InChI=1S/C27H34N6O2S.C2H6/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;1-2/h9,13,16H,4-8,10-12,14,29-30H2,1-3H3;1-2H3/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;ethane?

(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 has a molecular weight of 536.75 g/mol, XLogP of 4.97, 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;ethane is sourced from PubChem (CID 168910171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).