[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

C26H21F2N5O3 — CID 171064075

IUPAC[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
SMILESC#Cc1c(F)ccc2cc(OC=O)cc(-c3ncc4c(N5CC(C)CC(N)C5)nc(=O)[nH]c4c3F)c12
InChIInChI=1S/C26H21F2N5O3/c1-3-17-20(27)5-4-14-7-16(36-12-34)8-18(21(14)17)23-22(28)24-19(9-30-23)25(32-26(35)31-24)33-10-13(2)6-15(29)11-33/h1,4-5,7-9,12-13,15H,6,10-11,29H2,2H3,(H,31,32,35)
InChIKeyZTYNDOKYQCFWOW-UHFFFAOYSA-N
MW489.48 g/mol
LogP3.11
Rot. Bonds4

About [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate

[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (PubChem CID 171064075) has the molecular formula C26H21F2N5O3 and a molecular weight of 489.48 g/mol. Its IUPAC name is [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.

Molecular Properties

Compound Name[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
PubChem CID171064075
Molecular FormulaC26H21F2N5O3
Molecular Weight489.48 g/mol
Exact Mass489.16
IUPAC Name[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate
SMILESC#Cc1c(F)ccc2cc(OC=O)cc(-c3ncc4c(N5CC(C)CC(N)C5)nc(=O)[nH]c4c3F)c12
InChIInChI=1S/C26H21F2N5O3/c1-3-17-20(27)5-4-14-7-16(36-12-34)8-18(21(14)17)23-22(28)24-19(9-30-23)25(32-26(35)31-24)33-10-13(2)6-15(29)11-33/h1,4-5,7-9,12-13,15H,6,10-11,29H2,2H3,(H,31,32,35)
InChIKeyZTYNDOKYQCFWOW-UHFFFAOYSA-N
XLogP3.11
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.48
LogP ≤ 53.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 3-[7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 170407169
2,2-dimethylpropanal;(2R,8S)-2-fluoro-8-methyl-1,2,3,5,6,7-hexahydropyrrolizine;1-methoxyethyl 3-[7-[3-(2,2-dimethylpropanoyloxy)-8-ethynyl-7-fluoronaphthalen-1-yl]-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octane-8-carboxylate
CID 171064120
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-[8-ethyl-3-(methoxymethoxy)naphthalen-1-yl]-8-fluoro-1H-pyrido[4,3-d]pyrimidin-2-one
CID 174273835
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
(3R,5R)-5-amino-1-[7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidin-4-yl]piperidin-3-ol
CID 170375325
[(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-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[2-(4-propan-2-ylpiperazin-1-yl)ethoxy]pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;ethane
CID 176679320
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
7-[4-[3-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropyl]piperazin-1-yl]heptanal
CID 171083901
3-[[1-[[4-(3,6-diazabicyclo[3.1.1]heptan-3-yl)-7-(8-ethynyl-7-fluoro-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]cyclopropyl]methyl]-3-azaspiro[5.5]undecane-9-carbaldehyde
CID 171083732
4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;ethane
CID 176937826
(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

Frequently Asked Questions

What is the IUPAC name of [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?
The IUPAC name of [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate (CID 171064075) is [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate.
What is the SMILES notation for [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?
The canonical SMILES for [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is C#Cc1c(F)ccc2cc(OC=O)cc(-c3ncc4c(N5CC(C)CC(N)C5)nc(=O)[nH]c4c3F)c12.
What is the InChIKey of [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?
The InChIKey is ZTYNDOKYQCFWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N5O3/c1-3-17-20(27)5-4-14-7-16(36-12-34)8-18(21(14)17)23-22(28)24-19(9-30-23)25(32-26(35)31-24)33-10-13(2)6-15(29)11-33/h1,4-5,7-9,12-13,15H,6,10-11,29H2,2H3,(H,31,32,35).
What are the key properties of [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate?
[4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate has a molecular weight of 489.48 g/mol, XLogP of 3.11, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(3-amino-5-methylpiperidin-1-yl)-8-fluoro-2-oxo-1H-pyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-yl] formate is sourced from PubChem (CID 171064075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).