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

C32H35FN6O2S — CID 166533338

About 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-pyrimido[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]-2H-pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533338) has the molecular formula C32H35FN6O2S and a molecular weight of 586.74 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 166533338
• Molecular Formula: C32H35FN6O2S
• Molecular Weight: 586.74 g/mol
• Exact Mass: 586.25
• IUPAC Name: 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)c4SN3)c12
• InChI: InChI=1S/C32H35FN6O2S/c1-4-22-24(33)6-5-20-13-21(40)14-23(27(20)22)25-15-26-28(42-37-25)29(39-11-9-31(10-12-39)16-34-17-31)36-30(35-26)41-19-32(7-8-32)18-38(2)3/h1,5-6,13-15,34,37,40H,7-12,16-19H2,2-3H3
• InChIKey: OYROJVTVYJRPLY-UHFFFAOYSA-N
• XLogP: 4.47
• TPSA: 85.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.74
LogP ≤ 5	4.47
H-Bond Donors ≤ 5	3
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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533338) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-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)c4SN3)c12.

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

The InChIKey is OYROJVTVYJRPLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35FN6O2S/c1-4-22-24(33)6-5-20-13-21(40)14-23(27(20)22)25-15-26-28(42-37-25)29(39-11-9-31(10-12-39)16-34-17-31)36-30(35-26)41-19-32(7-8-32)18-38(2)3/h1,5-6,13-15,34,37,40H,7-12,16-19H2,2-3H3.

What are the key properties of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-pyrimido[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]-2H-pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 586.74 g/mol, XLogP of 4.47, 7 rotatable bonds, 3 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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2H-pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).