(7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H42N8O3S — CID 176593764

About (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 176593764) has the molecular formula C34H42N8O3S and a molecular weight of 642.83 g/mol. Its IUPAC name is (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 176593764
• Molecular Formula: C34H42N8O3S
• Molecular Weight: 642.83 g/mol
• Exact Mass: 642.31
• IUPAC Name: (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@@H]1COC[C@H](n2cnc3c(O[C@@H](C)[C@@H]4CC[C@H](C)N4C)nc(-c4onc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)C1
• InChI: InChI=1S/C34H42N8O3S/c1-18-13-21(16-43-15-18)42-17-37-27-32(42)38-31(39-33(27)44-20(3)24-10-9-19(2)41(24)4)28-22-7-5-11-34(29(22)40-45-28)12-6-8-25-26(34)23(14-35)30(36)46-25/h17-21,24H,5-13,15-16,36H2,1-4H3/t18-,19-,20-,21+,24-,34-/m0/s1
• InChIKey: FNDFFPIVMMVUQC-JJQYFFIUSA-N
• XLogP: 5.80
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	642.83
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 176593764) is (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

What is the SMILES notation for (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@@H]1COC[C@H](n2cnc3c(O[C@@H](C)[C@@H]4CC[C@H](C)N4C)nc(-c4onc5c4CCC[C@@]54CCCc5sc(N)c(C#N)c54)nc32)C1.

What is the InChIKey of (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is FNDFFPIVMMVUQC-JJQYFFIUSA-N. The full InChI is InChI=1S/C34H42N8O3S/c1-18-13-21(16-43-15-18)42-17-37-27-32(42)38-31(39-33(27)44-20(3)24-10-9-19(2)41(24)4)28-22-7-5-11-34(29(22)40-45-28)12-6-8-25-26(34)23(14-35)30(36)46-25/h17-21,24H,5-13,15-16,36H2,1-4H3/t18-,19-,20-,21+,24-,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 642.83 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[6-[(1S)-1-[(2S,5S)-1,5-dimethylpyrrolidin-2-yl]ethoxy]-9-[(3R,5S)-5-methyloxan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 176593764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).