(7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C32H38N8O3S — CID 175663971

About (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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 175663971) has the molecular formula C32H38N8O3S and a molecular weight of 614.78 g/mol. Its IUPAC name is (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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: 175663971
• Molecular Formula: C32H38N8O3S
• Molecular Weight: 614.78 g/mol
• Exact Mass: 614.28
• IUPAC Name: (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: Cc1nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc2n1[C@@H]1CCOC1
• InChI: InChI=1S/C32H38N8O3S/c1-17(22-8-6-13-39(22)3)42-31-25-30(40(18(2)35-25)19-10-14-41-16-19)36-29(37-31)26-20-7-4-11-32(27(20)38-43-26)12-5-9-23-24(32)21(15-33)28(34)44-23/h17,19,22H,4-14,16,34H2,1-3H3/t17-,19+,22-,32-/m0/s1
• InChIKey: LBTUDOHVURPDGN-YWFGDGPWSA-N
• XLogP: 5.09
• TPSA: 141.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	614.78
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 175663971) is (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-3-yl]purin-2-yl]spiro[5,6-dihydro-4H-2,1-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is Cc1nc2c(O[C@@H](C)[C@@H]3CCCN3C)nc(-c3onc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc2n1[C@@H]1CCOC1.

What is the InChIKey of (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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 LBTUDOHVURPDGN-YWFGDGPWSA-N. The full InChI is InChI=1S/C32H38N8O3S/c1-17(22-8-6-13-39(22)3)42-31-25-30(40(18(2)35-25)19-10-14-41-16-19)36-29(37-31)26-20-7-4-11-32(27(20)38-43-26)12-5-9-23-24(32)21(15-33)28(34)44-23/h17,19,22H,4-14,16,34H2,1-3H3/t17-,19+,22-,32-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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 614.78 g/mol, XLogP of 5.09, 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-[8-methyl-6-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-9-[(3R)-oxolan-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 175663971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).