5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C25H18F2N4O3 — CID 170956666

IUPAC5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CO6)nc(OC)nc4c3F)c12
InChIInChI=1S/C25H18F2N4O3/c1-3-16-19(26)5-4-12-6-14(32)8-17(20(12)16)22-21(27)23-18(9-28-22)24(30-25(29-23)33-2)31-10-15-7-13(31)11-34-15/h1,4-6,8-9,13,15,32H,7,10-11H2,2H3
InChIKeyUDOSYNUSCONGSG-UHFFFAOYSA-N
MW460.44 g/mol
LogP3.80
Rot. Bonds3

About 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 170956666) has the molecular formula C25H18F2N4O3 and a molecular weight of 460.44 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID170956666
Molecular FormulaC25H18F2N4O3
Molecular Weight460.44 g/mol
Exact Mass460.13
IUPAC Name5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CO6)nc(OC)nc4c3F)c12
InChIInChI=1S/C25H18F2N4O3/c1-3-16-19(26)5-4-12-6-14(32)8-17(20(12)16)22-21(27)23-18(9-28-22)24(30-25(29-23)33-2)31-10-15-7-13(31)11-34-15/h1,4-6,8-9,13,15,32H,7,10-11H2,2H3
InChIKeyUDOSYNUSCONGSG-UHFFFAOYSA-N
XLogP3.80
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.44
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[(1R)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 170957034
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170956660
1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperidine-4-carbonitrile
CID 170956403
5-ethynyl-6-fluoro-4-[8-fluoro-5-methoxy-2-[(1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl)methoxy]-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 171731461
(4-methoxyphenyl)methyl 3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171064209
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
[(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-3-methoxybut-2-en-2-yl] formate
CID 171064221
(Z)-1-[3-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-fluoro-3-pyrazin-2-ylprop-2-en-1-one
CID 170449042
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607233
5-ethynyl-6-fluoro-4-[8-fluoro-2-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)-4-[(1R,5S)-8-oxa-3-azabicyclo[3.2.1]octan-3-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 166551092
4-[4-(3-azabicyclo[3.2.1]octan-3-yl)-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 167567267
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(3-methylbutoxy)pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 166536233

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 170956666) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CC5CO6)nc(OC)nc4c3F)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is UDOSYNUSCONGSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18F2N4O3/c1-3-16-19(26)5-4-12-6-14(32)8-17(20(12)16)22-21(27)23-18(9-28-22)24(30-25(29-23)33-2)31-10-15-7-13(31)11-34-15/h1,4-6,8-9,13,15,32H,7,10-11H2,2H3.
What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 460.44 g/mol, XLogP of 3.80, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-4-(2-oxa-5-azabicyclo[2.2.1]heptan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170956666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).