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

C25H23ClFN5O2 — CID 176937805

IUPAC2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
SMILESOCCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O2/c26-19-6-2-4-14-3-1-5-17(20(14)19)22-21(27)23-18(11-28-22)24(31-25(30-23)34-10-9-33)32-12-15-7-8-16(13-32)29-15/h1-6,11,15-16,29,33H,7-10,12-13H2
InChIKeyPRSYOJCNECJBJH-UHFFFAOYSA-N
MW479.94 g/mol
LogP3.95
Rot. Bonds5

About 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

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 (PubChem CID 176937805) has the molecular formula C25H23ClFN5O2 and a molecular weight of 479.94 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
PubChem CID176937805
Molecular FormulaC25H23ClFN5O2
Molecular Weight479.94 g/mol
Exact Mass479.15
IUPAC Name2-[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethanol
SMILESOCCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1
InChIInChI=1S/C25H23ClFN5O2/c26-19-6-2-4-14-3-1-5-17(20(14)19)22-21(27)23-18(11-28-22)24(31-25(30-23)34-10-9-33)32-12-15-7-8-16(13-32)29-15/h1-6,11,15-16,29,33H,7-10,12-13H2
InChIKeyPRSYOJCNECJBJH-UHFFFAOYSA-N
XLogP3.95
TPSA83.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.94
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

5-chloro-4-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(3,3,3-trifluoropropoxy)pyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
CID 164521279
(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
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
7-(8-chloronaphthalen-1-yl)-4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[(6,6-dimethyl-2,3,5,7-tetrahydro-1H-pyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidine
CID 165163034
7-(8-chloronaphthalen-1-yl)-4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-(4,5,6,7-tetrahydro-1H-indazol-5-yloxy)pyrido[4,3-d]pyrimidine
CID 164521869
7-(8-chloronaphthalen-1-yl)-4-(3,5-diethylpiperazin-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidine
CID 172589399
2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxy-N-methylethanamine
CID 176937679
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
N-[[(3R,8R)-8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]formamide
CID 168679334
7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[3-(pyrazol-1-ylmethyl)-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidine
CID 165162851
5-[2-[4-(3-azabicyclo[3.2.1]octan-3-yl)-7-(8-chloronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-2-hydroxybenzaldehyde
CID 167628215
N-[[8-[[7-(8-chloronaphthalen-1-yl)-4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methyl]methanesulfonamide
CID 165162950

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is OCCOc1nc(N2CC3CCC(C2)N3)c2cnc(-c3cccc4cccc(Cl)c34)c(F)c2n1.
What is the InChIKey of 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?
The InChIKey is PRSYOJCNECJBJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClFN5O2/c26-19-6-2-4-14-3-1-5-17(20(14)19)22-21(27)23-18(11-28-22)24(31-25(30-23)34-10-9-33)32-12-15-7-8-16(13-32)29-15/h1-6,11,15-16,29,33H,7-10,12-13H2.
What are the key properties of 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?
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 has a molecular weight of 479.94 g/mol, XLogP of 3.95, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176937805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).