5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C26H21FN4O3 — CID 172607476

IUPAC5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCCC45COC5)n3)c12
InChIInChI=1S/C26H21FN4O3/c1-3-17-20(27)6-5-15-9-16(32)10-18(23(15)17)21-11-22-19(12-28-25(30-22)33-2)24(29-21)31-8-4-7-26(31)13-34-14-26/h1,5-6,9-12,32H,4,7-8,13-14H2,2H3
InChIKeyIGVYHYXTZHFRAN-UHFFFAOYSA-N
MW456.48 g/mol
LogP4.05
Rot. Bonds3

About 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 172607476) has the molecular formula C26H21FN4O3 and a molecular weight of 456.48 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID172607476
Molecular FormulaC26H21FN4O3
Molecular Weight456.48 g/mol
Exact Mass456.16
IUPAC Name5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCCC45COC5)n3)c12
InChIInChI=1S/C26H21FN4O3/c1-3-17-20(27)6-5-15-9-16(32)10-18(23(15)17)21-11-22-19(12-28-25(30-22)33-2)24(29-21)31-8-4-7-26(31)13-34-14-26/h1,5-6,9-12,32H,4,7-8,13-14H2,2H3
InChIKeyIGVYHYXTZHFRAN-UHFFFAOYSA-N
XLogP4.05
TPSA80.60 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.48
LogP ≤ 54.05
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-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol with MolForge

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Related Compounds

4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607329
5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 172607594
5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(3-methylazetidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607418
4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607296
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
4-[5-(azetidin-1-yl)-2-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;methane
CID 172607518
5-ethynyl-6-fluoro-4-[2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-[(2S)-2-(trifluoromethyl)azetidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607308
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-(8-oxa-4-azaspiro[2.6]nonan-4-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 175857375
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-[2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-5-propan-2-yloxy-4-(propylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 177180042
4-[2-[[(4aS,7aR)-1-methyl-3,4,5,6,7,7a-hexahydro-2H-cyclopenta[b]pyridin-4a-yl]methoxy]-8-fluoro-4-morpholin-4-ylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 170956800
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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 172607476) is 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.
What is the SMILES notation for 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCCC45COC5)n3)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is IGVYHYXTZHFRAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21FN4O3/c1-3-17-20(27)6-5-15-9-16(32)10-18(23(15)17)21-11-22-19(12-28-25(30-22)33-2)24(29-21)31-8-4-7-26(31)13-34-14-26/h1,5-6,9-12,32H,4,7-8,13-14H2,2H3.
What are the key properties of 5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 456.48 g/mol, XLogP of 4.05, 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-[2-methoxy-5-(2-oxa-5-azaspiro[3.4]octan-5-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 172607476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).