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

C35H39F3N6O2S — CID 166533202

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

4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533202) has the molecular formula C35H39F3N6O2S and a molecular weight of 664.80 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533202
• Molecular Formula: C35H39F3N6O2S
• Molecular Weight: 664.80 g/mol
• Exact Mass: 664.28
• IUPAC Name: 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)c4SN3CC(C)(F)F)c12
• InChI: InChI=1S/C35H39F3N6O2S/c1-5-24-26(36)7-6-22-14-23(45)15-25(29(22)24)28-16-27-30(47-44(28)19-33(2,37)38)31(43-12-10-34(11-13-43)17-39-18-34)41-32(40-27)46-21-35(8-9-35)20-42(3)4/h1,6-7,14-16,39,45H,8-13,17-21H2,2-4H3
• InChIKey: OGKXKMZHZVNEOH-UHFFFAOYSA-N
• XLogP: 5.84
• TPSA: 76.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.80
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'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)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533202) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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)c4SN3CC(C)(F)F)c12.

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

The InChIKey is OGKXKMZHZVNEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F3N6O2S/c1-5-24-26(36)7-6-22-14-23(45)15-25(29(22)24)28-16-27-30(47-44(28)19-33(2,37)38)31(43-12-10-34(11-13-43)17-39-18-34)41-32(40-27)46-21-35(8-9-35)20-42(3)4/h1,6-7,14-16,39,45H,8-13,17-21H2,2-4H3.

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

4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 664.80 g/mol, XLogP of 5.84, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).