7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine

C25H23ClFN5O — CID 164925050

IUPAC7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O/c1-2-33-25-30-23-18(24(31-25)32-12-15-9-10-16(13-32)29-15)11-28-22(21(23)27)17-7-3-5-14-6-4-8-19(26)20(14)17/h3-8,11,15-16,29H,2,9-10,12-13H2,1H3
InChIKeyXLFJQGFSDMOYBE-UHFFFAOYSA-N
MW463.94 g/mol
LogP4.98
Rot. Bonds4

About 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine

7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine (PubChem CID 164925050) has the molecular formula C25H23ClFN5O and a molecular weight of 463.94 g/mol. Its IUPAC name is 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine.

Molecular Properties

Compound Name7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine
PubChem CID164925050
Molecular FormulaC25H23ClFN5O
Molecular Weight463.94 g/mol
Exact Mass463.16
IUPAC Name7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine
SMILESCCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O/c1-2-33-25-30-23-18(24(31-25)32-12-15-9-10-16(13-32)29-15)11-28-22(21(23)27)17-7-3-5-14-6-4-8-19(26)20(14)17/h3-8,11,15-16,29H,2,9-10,12-13H2,1H3
InChIKeyXLFJQGFSDMOYBE-UHFFFAOYSA-N
XLogP4.98
TPSA63.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.94
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine?
The IUPAC name of 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine (CID 164925050) is 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine.
What is the SMILES notation for 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine?
The canonical SMILES for 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine is CCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine?
The InChIKey is XLFJQGFSDMOYBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O/c1-2-33-25-30-23-18(24(31-25)32-12-15-9-10-16(13-32)29-15)11-28-22(21(23)27)17-7-3-5-14-6-4-8-19(26)20(14)17/h3-8,11,15-16,29H,2,9-10,12-13H2,1H3.
What are the key properties of 7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine?
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine has a molecular weight of 463.94 g/mol, XLogP of 4.98, 4 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-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethoxy-8-fluoropyrido[4,3-d]pyrimidine is sourced from PubChem (CID 164925050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).