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

C36H41FN6O2S — CID 166533919

IUPAC4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-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(N5CCC6(CC5)CNC6)c4SN3C3CCC3)c12
InChIInChI=1S/C36H41FN6O2S/c1-4-26-28(37)9-8-23-16-25(44)17-27(31(23)26)30-18-29-32(46-43(30)24-6-5-7-24)33(42-14-12-35(13-15-42)19-38-20-35)40-34(39-29)45-22-36(10-11-36)21-41(2)3/h1,8-9,16-18,24,38,44H,5-7,10-15,19-22H2,2-3H3
InChIKeyFPISUJUCWJPBOK-UHFFFAOYSA-N
MW640.83 g/mol
LogP5.74
Rot. Bonds8

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

4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 166533919) has the molecular formula C36H41FN6O2S and a molecular weight of 640.83 g/mol. Its IUPAC name is 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID166533919
Molecular FormulaC36H41FN6O2S
Molecular Weight640.83 g/mol
Exact Mass640.30
IUPAC Name4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-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(N5CCC6(CC5)CNC6)c4SN3C3CCC3)c12
InChIInChI=1S/C36H41FN6O2S/c1-4-26-28(37)9-8-23-16-25(44)17-27(31(23)26)30-18-29-32(46-43(30)24-6-5-7-24)33(42-14-12-35(13-15-42)19-38-20-35)40-34(39-29)45-22-36(10-11-36)21-41(2)3/h1,8-9,16-18,24,38,44H,5-7,10-15,19-22H2,2-3H3
InChIKeyFPISUJUCWJPBOK-UHFFFAOYSA-N
XLogP5.74
TPSA76.99 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.83
LogP ≤ 55.74
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-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 166533919) is 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-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-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-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)c4SN3C3CCC3)c12.
What is the InChIKey of 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is FPISUJUCWJPBOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H41FN6O2S/c1-4-26-28(37)9-8-23-16-25(44)17-27(31(23)26)30-18-29-32(46-43(30)24-6-5-7-24)33(42-14-12-35(13-15-42)19-38-20-35)40-34(39-29)45-22-36(10-11-36)21-41(2)3/h1,8-9,16-18,24,38,44H,5-7,10-15,19-22H2,2-3H3.
What are the key properties of 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 640.83 g/mol, XLogP of 5.74, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyclobutyl-8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 166533919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).