4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one

C34H36F2N6O3 — CID 166533781

IUPAC4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4c(=O)n3C)c12
InChIInChI=1S/C34H36F2N6O3/c1-5-22-24(35)7-6-20-14-21(43)15-23(25(20)22)29-27(36)28-26(31(44)41(29)4)30(42-12-10-33(11-13-42)16-37-17-33)39-32(38-28)45-19-34(8-9-34)18-40(2)3/h1,6-7,14-15,37,43H,8-13,16-19H2,2-4H3
InChIKeyVDWVYZLXHWHVLE-UHFFFAOYSA-N
MW614.70 g/mol
LogP4.02
Rot. Bonds7

About 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one

4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533781) has the molecular formula C34H36F2N6O3 and a molecular weight of 614.70 g/mol. Its IUPAC name is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

Compound Name4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one
PubChem CID166533781
Molecular FormulaC34H36F2N6O3
Molecular Weight614.70 g/mol
Exact Mass614.28
IUPAC Name4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4c(=O)n3C)c12
InChIInChI=1S/C34H36F2N6O3/c1-5-22-24(35)7-6-20-14-21(43)15-23(25(20)22)29-27(36)28-26(31(44)41(29)4)30(42-12-10-33(11-13-42)16-37-17-33)39-32(38-28)45-19-34(8-9-34)18-40(2)3/h1,6-7,14-15,37,43H,8-13,16-19H2,2-4H3
InChIKeyVDWVYZLXHWHVLE-UHFFFAOYSA-N
XLogP4.02
TPSA95.75 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.70
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one with MolForge

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Related Compounds

4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
CID 166533241
4-[8-(2,7-diazaspiro[3.5]nonan-7-yl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-2-methyl-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166533863
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-6-(oxetan-3-ylmethyl)pyrido[4,3-d]pyrimidin-5-one
CID 166533620
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]pyrido[2,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 168912299
4-[8-(difluoromethyl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-4-(3-ethylpiperazin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170186794
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-8-ethylpyrido[3,2-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;propane-2-thiol
CID 168912221
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1,1-dioxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166533545
4-[8-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-(2,2-difluorocyclopropyl)-6-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-1-oxopyrimido[4,5-e]thiazin-3-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 167254973
4-[[1-[[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-5-methoxypyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl-methylamino]cyclohexane-1-carbonitrile
CID 171073267
4-[4-(3,5-difluoropiperazin-1-yl)-5-ethyl-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176660957
6-cyclobutyl-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-5-one
CID 167254975
5-ethynyl-6-fluoro-4-[8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-methoxy-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169255815

Frequently Asked Questions

What is the IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one?
The IUPAC name of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 166533781) is 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one.
What is the SMILES notation for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one?
The canonical SMILES for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one is C#Cc1c(F)ccc2cc(O)cc(-c3c(F)c4nc(OCC5(CN(C)C)CC5)nc(N5CCC6(CC5)CNC6)c4c(=O)n3C)c12.
What is the InChIKey of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one?
The InChIKey is VDWVYZLXHWHVLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36F2N6O3/c1-5-22-24(35)7-6-20-14-21(43)15-23(25(20)22)29-27(36)28-26(31(44)41(29)4)30(42-12-10-33(11-13-42)16-37-17-33)39-32(38-28)45-19-34(8-9-34)18-40(2)3/h1,6-7,14-15,37,43H,8-13,16-19H2,2-4H3.
What are the key properties of 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one?
4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 614.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,7-diazaspiro[3.5]nonan-7-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).