4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C33H37FN6O3S — CID 166533863

About 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533863) has the molecular formula C33H37FN6O3S and a molecular weight of 616.76 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533863
• Molecular Formula: C33H37FN6O3S
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.26
• IUPAC Name: 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)N3C)c12
• InChI: InChI=1S/C33H37FN6O3S/c1-5-23-25(34)7-6-21-14-22(41)15-24(28(21)23)27-16-26-29(44(42)39(27)4)30(40-12-10-32(11-13-40)17-35-18-32)37-31(36-26)43-20-33(8-9-33)19-38(2)3/h1,6-7,14-16,35,41H,8-13,17-20H2,2-4H3
• InChIKey: LWDTXAMVTRZIFY-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 94.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533863) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)N3C)c12.

What is the InChIKey of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is LWDTXAMVTRZIFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37FN6O3S/c1-5-23-25(34)7-6-21-14-22(41)15-24(28(21)23)27-16-26-29(44(42)39(27)4)30(40-12-10-32(11-13-40)17-35-18-32)37-31(36-26)43-20-33(8-9-33)19-38(2)3/h1,6-7,14-16,35,41H,8-13,17-20H2,2-4H3.

What are the key properties of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 616.76 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).