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

C21H14F2N4O2 — CID 172607233

IUPAC5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(NC)c4cnc(OC)nc4c3F)c12
InChIInChI=1S/C21H14F2N4O2/c1-4-12-15(22)6-5-10-7-11(28)8-13(16(10)12)18-17(23)19-14(20(24-2)26-18)9-25-21(27-19)29-3/h1,5-9,28H,2-3H3,(H,24,26)
InChIKeyPIVBOBJGFKPNBH-UHFFFAOYSA-N
MW392.37 g/mol
LogP3.86
Rot. Bonds3

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

5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 172607233) has the molecular formula C21H14F2N4O2 and a molecular weight of 392.37 g/mol. Its IUPAC name is 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

Compound Name5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
PubChem CID172607233
Molecular FormulaC21H14F2N4O2
Molecular Weight392.37 g/mol
Exact Mass392.11
IUPAC Name5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
SMILESC#Cc1c(F)ccc2cc(O)cc(-c3nc(NC)c4cnc(OC)nc4c3F)c12
InChIInChI=1S/C21H14F2N4O2/c1-4-12-15(22)6-5-10-7-11(28)8-13(16(10)12)18-17(23)19-14(20(24-2)26-18)9-25-21(27-19)29-3/h1,5-9,28H,2-3H3,(H,24,26)
InChIKeyPIVBOBJGFKPNBH-UHFFFAOYSA-N
XLogP3.86
TPSA80.16 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 53.86
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)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607445
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
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
4-(5-anilino-2-methoxypyrido[4,3-d]pyrimidin-7-yl)-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607296
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
4-[5-(azetidin-1-yl)-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
CID 172607329
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
[(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
(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-[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
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

Frequently Asked Questions

What is the IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The IUPAC name of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 172607233) is 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)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-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The canonical SMILES for 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(NC)c4cnc(OC)nc4c3F)c12.
What is the InChIKey of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
The InChIKey is PIVBOBJGFKPNBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O2/c1-4-12-15(22)6-5-10-7-11(28)8-13(16(10)12)18-17(23)19-14(20(24-2)26-18)9-25-21(27-19)29-3/h1,5-9,28H,2-3H3,(H,24,26).
What are the key properties of 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?
5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 392.37 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethynyl-6-fluoro-4-[8-fluoro-2-methoxy-5-(methylamino)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 172607233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).