(7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C29H33F2N7O3S — CID 178104887

About (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

(7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178104887) has the molecular formula C29H33F2N7O3S and a molecular weight of 597.69 g/mol. Its IUPAC name is (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-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-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178104887
• Molecular Formula: C29H33F2N7O3S
• Molecular Weight: 597.69 g/mol
• Exact Mass: 597.23
• IUPAC Name: (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: CN(C)C[C@@]1(COc2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)c3c(n2)N(C)CCO3)CC1(F)F
• InChI: InChI=1S/C29H33F2N7O3S/c1-37(2)14-27(13-29(27,30)31)15-40-26-34-21(22-25(35-26)38(3)10-11-39-22)20-16-6-4-8-28(23(16)41-36-20)9-5-7-18-19(28)17(12-32)24(33)42-18/h4-11,13-15,33H2,1-3H3/t27-,28+/m1/s1
• InChIKey: QNAHPLCHBIKWRT-IZLXSDGUSA-N
• XLogP: 4.40
• TPSA: 126.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.69
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-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-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178104887) is (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-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-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-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-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is CN(C)C[C@@]1(COc2nc(-c3noc4c3CCC[C@@]43CCCc4sc(N)c(C#N)c43)c3c(n2)N(C)CCO3)CC1(F)F.

What is the InChIKey of (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is QNAHPLCHBIKWRT-IZLXSDGUSA-N. The full InChI is InChI=1S/C29H33F2N7O3S/c1-37(2)14-27(13-29(27,30)31)15-40-26-34-21(22-25(35-26)38(3)10-11-39-22)20-16-6-4-8-28(23(16)41-36-20)9-5-7-18-19(28)17(12-32)24(33)42-18/h4-11,13-15,33H2,1-3H3/t27-,28+/m1/s1.

What are the key properties of (7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

(7S)-2'-amino-3-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile has a molecular weight of 597.69 g/mol, XLogP of 4.40, 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-[2-[[(1R)-1-[(dimethylamino)methyl]-2,2-difluorocyclopropyl]methoxy]-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-4-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is sourced from PubChem (CID 178104887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).