4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

C26H17FN4O2 — CID 172607296

IUPAC4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(Nc4ccccc4)n3)c12
InChIInChI=1S/C26H17FN4O2/c1-3-18-21(27)10-9-15-11-17(32)12-19(24(15)18)22-13-23-20(14-28-26(31-23)33-2)25(30-22)29-16-7-5-4-6-8-16/h1,4-14,32H,2H3,(H,29,30)
InChIKeyMLBMFQSWRQGYBM-UHFFFAOYSA-N
MW436.45 g/mol
LogP5.42
Rot. Bonds4

About 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol

4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172607296) has the molecular formula C26H17FN4O2 and a molecular weight of 436.45 g/mol. Its IUPAC name is 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID172607296
Molecular FormulaC26H17FN4O2
Molecular Weight436.45 g/mol
Exact Mass436.13
IUPAC Name4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(Nc4ccccc4)n3)c12
InChIInChI=1S/C26H17FN4O2/c1-3-18-21(27)10-9-15-11-17(32)12-19(24(15)18)22-13-23-20(14-28-26(31-23)33-2)25(30-22)29-16-7-5-4-6-8-16/h1,4-14,32H,2H3,(H,29,30)
InChIKeyMLBMFQSWRQGYBM-UHFFFAOYSA-N
XLogP5.42
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.45
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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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-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607233
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
4-[4-(butylamino)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;cyclopropane;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
CID 176951148
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-[(5-methyl-1H-pyrrolo[2,3-b]pyridin-3-yl)methylamino]pyrano[4,3-d]pyrimidin-5-one
CID 171106177
(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
7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methyl-4-([1,2,4]triazolo[1,5-a]pyridin-6-ylmethylamino)pyrano[4,3-d]pyrimidin-5-one
CID 171105952
4-[ethyl(2,2,2-trifluoroethyl)amino]-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-2-methoxy-8-methylpyrano[4,3-d]pyrimidin-5-one
CID 171106019
(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
4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-[2-(4-ethylpiperazin-1-yl)ethoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 176679122
4-[4-(2,5-diazabicyclo[2.2.2]octan-2-yl)-2-[dideuterio-[(2S)-1-(trideuteriomethyl)pyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172771583
4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-methyl-4-methylidenepyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 171590940

Frequently Asked Questions

What is the IUPAC name of 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172607296) is 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(Nc4ccccc4)n3)c12.
What is the InChIKey of 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is MLBMFQSWRQGYBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H17FN4O2/c1-3-18-21(27)10-9-15-11-17(32)12-19(24(15)18)22-13-23-20(14-28-26(31-23)33-2)25(30-22)29-16-7-5-4-6-8-16/h1,4-14,32H,2H3,(H,29,30).
What are the key properties of 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol?
4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 436.45 g/mol, XLogP of 5.42, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172607296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).