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

C23H17FN4O2 — CID 172607329

IUPAC4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCC4)n3)c12
InChIInChI=1S/C23H17FN4O2/c1-3-15-18(24)6-5-13-9-14(29)10-16(21(13)15)19-11-20-17(12-25-23(27-20)30-2)22(26-19)28-7-4-8-28/h1,5-6,9-12,29H,4,7-8H2,2H3
InChIKeyNADGYMDXTPPOAG-UHFFFAOYSA-N
MW400.41 g/mol
LogP3.89
Rot. Bonds3

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

4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 172607329) has the molecular formula C23H17FN4O2 and a molecular weight of 400.41 g/mol. Its IUPAC name is 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

Compound Name4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
PubChem CID172607329
Molecular FormulaC23H17FN4O2
Molecular Weight400.41 g/mol
Exact Mass400.13
IUPAC Name4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCC4)n3)c12
InChIInChI=1S/C23H17FN4O2/c1-3-15-18(24)6-5-13-9-14(29)10-16(21(13)15)19-11-20-17(12-25-23(27-20)30-2)22(26-19)28-7-4-8-28/h1,5-6,9-12,29H,4,7-8H2,2H3
InChIKeyNADGYMDXTPPOAG-UHFFFAOYSA-N
XLogP3.89
TPSA71.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.41
LogP ≤ 53.89
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)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
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
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
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
4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607296
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
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
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-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 172607233
5-ethynyl-6-fluoro-4-[8-fluoro-4-[8-(2-hydroxyethyl)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-methoxyquinazolin-7-yl]naphthalen-2-ol
CID 171080925
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

Frequently Asked Questions

What is the IUPAC name of 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The IUPAC name of 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 172607329) is 4-[5-(azetidin-1-yl)-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)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The canonical SMILES for 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3cc4nc(OC)ncc4c(N4CCC4)n3)c12.
What is the InChIKey of 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
The InChIKey is NADGYMDXTPPOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17FN4O2/c1-3-15-18(24)6-5-13-9-14(29)10-16(21(13)15)19-11-20-17(12-25-23(27-20)30-2)22(26-19)28-7-4-8-28/h1,5-6,9-12,29H,4,7-8H2,2H3.
What are the key properties of 4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?
4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 400.41 g/mol, XLogP of 3.89, 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)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 172607329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).