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

C35H36F4N6O4S — CID 166533159

IUPAC4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)(=O)N3C3CC3(F)F)c12
InChIInChI=1S/C35H36F4N6O4S/c1-4-22-24(36)6-5-20-13-21(46)14-23(26(20)22)29-27(37)28-30(50(47,48)45(29)25-15-35(25,38)39)31(44-11-9-33(10-12-44)16-40-17-33)42-32(41-28)49-19-34(7-8-34)18-43(2)3/h1,5-6,13-14,25,40,46H,7-12,15-19H2,2-3H3
InChIKeyHFUZGRLRPPNVFY-UHFFFAOYSA-N
MW712.77 g/mol
LogP4.57
Rot. Bonds8

About 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533159) has the molecular formula C35H36F4N6O4S and a molecular weight of 712.77 g/mol. Its IUPAC name is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533159
Molecular FormulaC35H36F4N6O4S
Molecular Weight712.77 g/mol
Exact Mass712.25
IUPAC Name4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)(=O)N3C3CC3(F)F)c12
InChIInChI=1S/C35H36F4N6O4S/c1-4-22-24(36)6-5-20-13-21(46)14-23(26(20)22)29-27(37)28-30(50(47,48)45(29)25-15-35(25,38)39)31(44-11-9-33(10-12-44)16-40-17-33)42-32(41-28)49-19-34(7-8-34)18-43(2)3/h1,5-6,13-14,25,40,46H,7-12,15-19H2,2-3H3
InChIKeyHFUZGRLRPPNVFY-UHFFFAOYSA-N
XLogP4.57
TPSA111.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500712.77
LogP ≤ 54.57
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)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533159) is 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(C3=C(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4S(=O)(=O)N3C3CC3(F)F)c12.
What is the InChIKey of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is HFUZGRLRPPNVFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36F4N6O4S/c1-4-22-24(36)6-5-20-13-21(46)14-23(26(20)22)29-27(37)28-30(50(47,48)45(29)25-15-35(25,38)39)31(44-11-9-33(10-12-44)16-40-17-33)42-32(41-28)49-19-34(7-8-34)18-43(2)3/h1,5-6,13-14,25,40,46H,7-12,15-19H2,2-3H3.
What are the key properties of 4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 712.77 g/mol, XLogP of 4.57, 8 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-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-fluoro-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).