4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C34H37F3N6O2S — CID 166533192

IUPAC4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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(N5CC6CCC(C5)N6)c4SN3CC(C)(F)F)c12
InChIInChI=1S/C34H37F3N6O2S/c1-5-24-26(35)9-6-20-12-23(44)13-25(29(20)24)28-14-27-30(46-43(28)17-33(2,36)37)31(42-15-21-7-8-22(16-42)38-21)40-32(39-27)45-19-34(10-11-34)18-41(3)4/h1,6,9,12-14,21-22,38,44H,7-8,10-11,15-19H2,2-4H3
InChIKeyVTHMXLKKQYKBGG-UHFFFAOYSA-N
MW650.77 g/mol
LogP5.59
Rot. Bonds9

About 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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-(3,8-diazabicyclo[3.2.1]octan-3-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 166533192) has the molecular formula C34H37F3N6O2S and a molecular weight of 650.77 g/mol. Its IUPAC name is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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 Name4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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 CID166533192
Molecular FormulaC34H37F3N6O2S
Molecular Weight650.77 g/mol
Exact Mass650.27
IUPAC Name4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[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(N5CC6CCC(C5)N6)c4SN3CC(C)(F)F)c12
InChIInChI=1S/C34H37F3N6O2S/c1-5-24-26(35)9-6-20-12-23(44)13-25(29(20)24)28-14-27-30(46-43(28)17-33(2,36)37)31(42-15-21-7-8-22(16-42)38-21)40-32(39-27)45-19-34(10-11-34)18-41(3)4/h1,6,9,12-14,21-22,38,44H,7-8,10-11,15-19H2,2-4H3
InChIKeyVTHMXLKKQYKBGG-UHFFFAOYSA-N
XLogP5.59
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.77
LogP ≤ 55.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluoropropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

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Related Compounds

4-[4-(3,8-Diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-difluoroquinazolin-7-yl]naphthalen-2-ol
CID 156405097
US20230339981, Example 78
CID 169314946
US20230339981, Example 67
CID 169315085
US20230339981, Example 161
CID 169315091
US20230339981, Example 185
CID 169315104
US20230339981, Example 106
CID 169315138
US20230339981, Example 168
CID 169315148
US20230339981, Example 70
CID 169315154
US20230339981, Example 167
CID 169315218
US20230339981, Example 162
CID 169315443
US20230339981, Example 69
CID 169315461
US20230339981, Example 176
CID 169315540

Frequently Asked Questions

What is the IUPAC name of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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-(3,8-diazabicyclo[3.2.1]octan-3-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 166533192) is 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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-(3,8-diazabicyclo[3.2.1]octan-3-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-(3,8-diazabicyclo[3.2.1]octan-3-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(N5CC6CCC(C5)N6)c4SN3CC(C)(F)F)c12.
What is the InChIKey of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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 VTHMXLKKQYKBGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H37F3N6O2S/c1-5-24-26(35)9-6-20-12-23(44)13-25(29(20)24)28-14-27-30(46-43(28)17-33(2,36)37)31(42-15-21-7-8-22(16-42)38-21)40-32(39-27)45-19-34(10-11-34)18-41(3)4/h1,6,9,12-14,21-22,38,44H,7-8,10-11,15-19H2,2-4H3.
What are the key properties of 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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-(3,8-diazabicyclo[3.2.1]octan-3-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 650.77 g/mol, XLogP of 5.59, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[8-(3,8-diazabicyclo[3.2.1]octan-3-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 166533192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).