(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C34H43FN8O3S — CID 168850891

About (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 168850891) has the molecular formula C34H43FN8O3S and a molecular weight of 662.84 g/mol. Its IUPAC name is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 168850891
• Molecular Formula: C34H43FN8O3S
• Molecular Weight: 662.84 g/mol
• Exact Mass: 662.32
• IUPAC Name: (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: C[C@H](Oc1cc(N2CCN(C)C3(CCOC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C
• InChI: InChI=1S/C34H43FN8O3S/c1-20(24-14-21(35)17-41(24)2)45-27-15-26(43-12-11-42(3)33(18-43)10-13-44-19-33)38-32(39-27)29-22-6-4-8-34(30(22)46-40-29)9-5-7-25-28(34)23(16-36)31(37)47-25/h15,20-21,24H,4-14,17-19,37H2,1-3H3/t20-,21+,24-,33?,34-/m0/s1
• InChIKey: IWBBYVKTABCSRE-DIHXIIQOSA-N
• XLogP: 4.33
• TPSA: 129.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.84
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 168850891) is (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is C[C@H](Oc1cc(N2CCN(C)C3(CCOC3)C2)nc(-c2noc3c2CCC[C@@]32CCCc3sc(N)c(C#N)c32)n1)[C@@H]1C[C@@H](F)CN1C.

What is the InChIKey of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is IWBBYVKTABCSRE-DIHXIIQOSA-N. The full InChI is InChI=1S/C34H43FN8O3S/c1-20(24-14-21(35)17-41(24)2)45-27-15-26(43-12-11-42(3)33(18-43)10-13-44-19-33)38-32(39-27)29-22-6-4-8-34(30(22)46-40-29)9-5-7-25-28(34)23(16-36)31(37)47-25/h15,20-21,24H,4-14,17-19,37H2,1-3H3/t20-,21+,24-,33?,34-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 662.84 g/mol, XLogP of 4.33, 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-[4-[(1S)-1-[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]ethoxy]-6-(6-methyl-2-oxa-6,9-diazaspiro[4.5]decan-9-yl)pyrimidin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 168850891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).