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

C36H41FN6O4S — CID 166533230

IUPAC4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)N3CC3COC3)c12
InChIInChI=1S/C36H41FN6O4S/c1-4-26-28(37)6-5-24-13-25(44)14-27(31(24)26)30-15-29-32(48(45)43(30)16-23-17-46-18-23)33(42-11-9-35(10-12-42)19-38-20-35)40-34(39-29)47-22-36(7-8-36)21-41(2)3/h1,5-6,13-15,23,38,44H,7-12,16-22H2,2-3H3
InChIKeyWYXIZMGRMVWPOH-UHFFFAOYSA-N
MW672.83 g/mol
LogP3.85
Rot. Bonds9

About 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533230) has the molecular formula C36H41FN6O4S and a molecular weight of 672.83 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533230
Molecular FormulaC36H41FN6O4S
Molecular Weight672.83 g/mol
Exact Mass672.29
IUPAC Name4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=Cc4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)N3CC3COC3)c12
InChIInChI=1S/C36H41FN6O4S/c1-4-26-28(37)6-5-24-13-25(44)14-27(31(24)26)30-15-29-32(48(45)43(30)16-23-17-46-18-23)33(42-11-9-35(10-12-42)19-38-20-35)40-34(39-29)47-22-36(7-8-36)21-41(2)3/h1,5-6,13-15,23,38,44H,7-12,16-22H2,2-3H3
InChIKeyWYXIZMGRMVWPOH-UHFFFAOYSA-N
XLogP3.85
TPSA103.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500672.83
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

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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-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533230) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-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)N3CC3COC3)c12.
What is the InChIKey of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is WYXIZMGRMVWPOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O4S/c1-4-26-28(37)6-5-24-13-25(44)14-27(31(24)26)30-15-29-32(48(45)43(30)16-23-17-46-18-23)33(42-11-9-35(10-12-42)19-38-20-35)40-34(39-29)47-22-36(7-8-36)21-41(2)3/h1,5-6,13-15,23,38,44H,7-12,16-22H2,2-3H3.
What are the key properties of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-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-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 672.83 g/mol, XLogP of 3.85, 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)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-(oxetan-3-ylmethyl)-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).