2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

C31H37F2N9O2S — CID 178106010

About 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile

2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (PubChem CID 178106010) has the molecular formula C31H37F2N9O2S and a molecular weight of 637.76 g/mol. Its IUPAC name is 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile.

Molecular Properties

• Compound Name: 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• PubChem CID: 178106010
• Molecular Formula: C31H37F2N9O2S
• Molecular Weight: 637.76 g/mol
• Exact Mass: 637.28
• IUPAC Name: 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile
• SMILES: [H]/N=C1\OCC(C(F)F)N(C)c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3CCCN3C)c21
• InChI: InChI=1S/C31H37F2N9O2S/c1-15(18-8-6-12-41(18)2)37-28-21-26(35)43-14-19(25(32)33)42(3)30(21)39-29(38-28)23-16-7-4-10-31(24(16)44-40-23)11-5-9-20-22(31)17(13-34)27(36)45-20/h15,18-19,25,35H,4-12,14,36H2,1-3H3,(H,37,38,39)/b35-26-
• InChIKey: YKATTZGWVDOJTI-JYUHDHNASA-N
• XLogP: 4.93
• TPSA: 153.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.76
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The IUPAC name of 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile (CID 178106010) is 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-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 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The canonical SMILES for 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile is [H]/N=C1\OCC(C(F)F)N(C)c2nc(-c3noc4c3CCCC43CCCc4sc(N)c(C#N)c43)nc(NC(C)C3CCCN3C)c21.

What is the InChIKey of 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

The InChIKey is YKATTZGWVDOJTI-JYUHDHNASA-N. The full InChI is InChI=1S/C31H37F2N9O2S/c1-15(18-8-6-12-41(18)2)37-28-21-26(35)43-14-19(25(32)33)42(3)30(21)39-29(38-28)23-16-7-4-10-31(24(16)44-40-23)11-5-9-20-22(31)17(13-34)27(36)45-20/h15,18-19,25,35H,4-12,14,36H2,1-3H3,(H,37,38,39)/b35-26-.

What are the key properties of 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-2-yl]spiro[5,6-dihydro-4H-1,2-benzoxazole-7,4'-6,7-dihydro-5H-1-benzothiophene]-3'-carbonitrile?

2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-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 637.76 g/mol, XLogP of 4.93, 5 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2'-amino-3-[8-(difluoromethyl)-5-imino-9-methyl-4-[1-(1-methylpyrrolidin-2-yl)ethylamino]-7,8-dihydropyrimido[4,5-e][1,4]oxazepin-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 178106010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).