(7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H37F2N7O3S — CID 178105118

About (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178105118) has the molecular formula C31H37F2N7O3S and a molecular weight of 625.75 g/mol. Its IUPAC name is (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178105118
• Molecular Formula: C31H37F2N7O3S
• Molecular Weight: 625.75 g/mol
• Exact Mass: 625.26
• IUPAC Name: (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CCN1c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)c2OC[C@H]1C(F)F
• InChI: InChI=1S/C31H37F2N7O3S/c1-4-40-20(26(32)33)15-41-24-29(40)36-28(37-30(24)42-16(2)19-9-7-13-39(19)3)23-17-8-5-11-31(25(17)43-38-23)12-6-10-21-22(31)18(14-34)27(35)44-21/h16,19-20,26H,4-13,15,35H2,1-3H3/t16-,19-,20-,31-/m0/s1
• InChIKey: JOWIJECRJFHXNU-GYTLTEIPSA-N
• XLogP: 5.32
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	625.75
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178105118) is (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CCN1c2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)nc(O[C@@H](C)[C@@H]3CCCN3C)c2OC[C@H]1C(F)F.

What is the InChIKey of (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is JOWIJECRJFHXNU-GYTLTEIPSA-N. The full InChI is InChI=1S/C31H37F2N7O3S/c1-4-40-20(26(32)33)15-41-24-29(40)36-28(37-30(24)42-16(2)19-9-7-13-39(19)3)23-17-8-5-11-31(25(17)43-38-23)12-6-10-21-22(31)18(14-34)27(35)44-21/h16,19-20,26H,4-13,15,35H2,1-3H3/t16-,19-,20-,31-/m0/s1.

What are the key properties of (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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 625.75 g/mol, XLogP of 5.32, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-2'-amino-3-[(7S)-7-(difluoromethyl)-8-ethyl-4-[(1S)-1-[(2S)-1-methylpyrrolidin-2-yl]ethoxy]-6,7-dihydropyrimido[5,4-b][1,4]oxazin-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 178105118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).