7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

C26H27ClFN5O — CID 172589399

IUPAC7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
SMILESCCC1CN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC(CC)N1
InChIInChI=1S/C26H27ClFN5O/c1-4-16-13-33(14-17(5-2)30-16)25-19-12-29-23(22(28)24(19)31-26(32-25)34-3)18-10-6-8-15-9-7-11-20(27)21(15)18/h6-12,16-17,30H,4-5,13-14H2,1-3H3
InChIKeyMYSWHVJSKYLIGQ-UHFFFAOYSA-N
MW479.99 g/mol
LogP5.61
Rot. Bonds5

About 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (PubChem CID 172589399) has the molecular formula C26H27ClFN5O and a molecular weight of 479.99 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
PubChem CID172589399
Molecular FormulaC26H27ClFN5O
Molecular Weight479.99 g/mol
Exact Mass479.19
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
SMILESCCC1CN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC(CC)N1
InChIInChI=1S/C26H27ClFN5O/c1-4-16-13-33(14-17(5-2)30-16)25-19-12-29-23(22(28)24(19)31-26(32-25)34-3)18-10-6-8-15-9-7-11-20(27)21(15)18/h6-12,16-17,30H,4-5,13-14H2,1-3H3
InChIKeyMYSWHVJSKYLIGQ-UHFFFAOYSA-N
XLogP5.61
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.99
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
CID 176937805
7-(5-chloroisoquinolin-4-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine;1-methylpyrrolidine
CID 156645714
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-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4S)-4-methoxy-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167703854
2-[(2S)-4-[7-(8-chloro-7-fluoronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 172577137
(2S)-1-[7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxypropan-2-amine;bis(2,2,2-trifluoroacetic acid)
CID 175889570
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,4R)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167551568
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-2-[[(2S,4S)-1,4-dimethylpyrrolidin-2-yl]methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 167625701
1-[8-[7-(8-chloronaphthalen-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-4-yl]-6-methyl-2-oxa-5,8-diazaspiro[3.5]nonan-5-yl]prop-2-en-1-one
CID 171828374
4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoro-2-[[(2S,8R)-2-methoxy-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 167583654
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162923
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
CID 176937988

Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine (CID 172589399) is 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is CCC1CN(c2nc(OC)nc3c(F)c(-c4cccc5cccc(Cl)c45)ncc23)CC(CC)N1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
The InChIKey is MYSWHVJSKYLIGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN5O/c1-4-16-13-33(14-17(5-2)30-16)25-19-12-29-23(22(28)24(19)31-26(32-25)34-3)18-10-6-8-15-9-7-11-20(27)21(15)18/h6-12,16-17,30H,4-5,13-14H2,1-3H3.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine has a molecular weight of 479.99 g/mol, XLogP of 5.61, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine is sourced from PubChem (CID 172589399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).