ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate

C25H23ClFN5O3 — CID 176937988

IUPACethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
SMILESCCOC(=O)COc1nc(N2CCNCC2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O3/c1-2-34-19(33)14-35-25-30-23-17(24(31-25)32-11-9-28-10-12-32)13-29-22(21(23)27)16-7-3-5-15-6-4-8-18(26)20(15)16/h3-8,13,28H,2,9-12,14H2,1H3
InChIKeyFHJNNPMWTVAYPO-UHFFFAOYSA-N
MW495.94 g/mol
LogP3.99
Rot. Bonds6

About ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate

ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate (PubChem CID 176937988) has the molecular formula C25H23ClFN5O3 and a molecular weight of 495.94 g/mol. Its IUPAC name is ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
PubChem CID176937988
Molecular FormulaC25H23ClFN5O3
Molecular Weight495.94 g/mol
Exact Mass495.15
IUPAC Nameethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate
SMILESCCOC(=O)COc1nc(N2CCNCC2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O3/c1-2-34-19(33)14-35-25-30-23-17(24(31-25)32-11-9-28-10-12-32)13-29-22(21(23)27)16-7-3-5-15-6-4-8-18(26)20(15)16/h3-8,13,28H,2,9-12,14H2,1H3
InChIKeyFHJNNPMWTVAYPO-UHFFFAOYSA-N
XLogP3.99
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.94
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate?
The IUPAC name of ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate (CID 176937988) is ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate?
The canonical SMILES for ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate is CCOC(=O)COc1nc(N2CCNCC2)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate?
The InChIKey is FHJNNPMWTVAYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O3/c1-2-34-19(33)14-35-25-30-23-17(24(31-25)32-11-9-28-10-12-32)13-29-22(21(23)27)16-7-3-5-15-6-4-8-18(26)20(15)16/h3-8,13,28H,2,9-12,14H2,1H3.
What are the key properties of ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate?
ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate has a molecular weight of 495.94 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[7-(8-chloronaphthalen-1-yl)-8-fluoro-4-piperazin-1-ylpyrido[4,3-d]pyrimidin-2-yl]oxyacetate is sourced from PubChem (CID 176937988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).