4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C23H16F2N4O2 — CID 172607445

IUPAC4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CCC4)c4cnc(OC)nc4c3F)c12
InChIInChI=1S/C23H16F2N4O2/c1-3-14-17(24)6-5-12-9-13(30)10-15(18(12)14)20-19(25)21-16(11-26-23(28-21)31-2)22(27-20)29-7-4-8-29/h1,5-6,9-11,30H,4,7-8H2,2H3
InChIKeyZSPPWUOMCKZPIE-UHFFFAOYSA-N
MW418.40 g/mol
LogP4.03
Rot. Bonds3

About 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172607445) has the molecular formula C23H16F2N4O2 and a molecular weight of 418.40 g/mol. Its IUPAC name is 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID172607445
Molecular FormulaC23H16F2N4O2
Molecular Weight418.40 g/mol
Exact Mass418.12
IUPAC Name4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CCC4)c4cnc(OC)nc4c3F)c12
InChIInChI=1S/C23H16F2N4O2/c1-3-14-17(24)6-5-12-9-13(30)10-15(18(12)14)20-19(25)21-16(11-26-23(28-21)31-2)22(27-20)29-7-4-8-29/h1,5-6,9-11,30H,4,7-8H2,2H3
InChIKeyZSPPWUOMCKZPIE-UHFFFAOYSA-N
XLogP4.03
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.40
LogP ≤ 54.03
H-Bond Donors ≤ 51
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
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-2-methoxy-4-[4-(methoxymethyl)piperidin-1-yl]pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 170956660
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
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-pyrrolidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 169184876
CID 169184909
CID 169184909
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol;(2R)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;methoxycyclopropane
CID 172607232
5-ethynyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-(2-methylpyrazolidin-1-yl)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607611
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
(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-[2-[dideuterio-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-8-fluoro-4-piperidin-1-ylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 175928863

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172607445) is 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.
What is the SMILES notation for 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(N4CCC4)c4cnc(OC)nc4c3F)c12.
What is the InChIKey of 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is ZSPPWUOMCKZPIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16F2N4O2/c1-3-14-17(24)6-5-12-9-13(30)10-15(18(12)14)20-19(25)21-16(11-26-23(28-21)31-2)22(27-20)29-7-4-8-29/h1,5-6,9-11,30H,4,7-8H2,2H3.
What are the key properties of 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 418.40 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(azetidin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172607445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).