3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

C34H30FN5O3 — CID 144543993

IUPAC3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cc(O)cc(F)c2)c(N)n1
InChIInChI=1S/C23H20N2O2.C11H10FN3O/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;1-6-14-5-10(11(13)15-6)7-2-8(12)4-9(16)3-7/h4-15H,3H2,1-2H3;2-5,16H,1H3,(H2,13,14,15)
InChIKeyLCLQDMCHTOPRST-UHFFFAOYSA-N
MW575.64 g/mol
LogP6.50
Rot. Bonds5

About 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one

3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (PubChem CID 144543993) has the molecular formula C34H30FN5O3 and a molecular weight of 575.64 g/mol. Its IUPAC name is 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.

Molecular Properties

Compound Name3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
PubChem CID144543993
Molecular FormulaC34H30FN5O3
Molecular Weight575.64 g/mol
Exact Mass575.23
IUPAC Name3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
SMILESCCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cc(O)cc(F)c2)c(N)n1
InChIInChI=1S/C23H20N2O2.C11H10FN3O/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;1-6-14-5-10(11(13)15-6)7-2-8(12)4-9(16)3-7/h4-15H,3H2,1-2H3;2-5,16H,1H3,(H2,13,14,15)
InChIKeyLCLQDMCHTOPRST-UHFFFAOYSA-N
XLogP6.50
TPSA116.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.64
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one with MolForge

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Launch Full Analysis

Related Compounds

ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
CID 144543796
2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
3-ethyl-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;pyrido[3,2-d]pyrimidine-2,4-diamine
CID 144514840
3-ethyl-8-[2-(2-methoxy-4-pyridinyl)ethynyl]-2-phenylisoquinolin-1-one
CID 144824443
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
3-[1-[[2-amino-5-(2-methyl-1,3-thiazol-5-yl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060360
5-(2-methoxy-4-pyridinyl)-3-phenyl-2-(4-sulfanylpentan-2-yl)quinazolin-4-one
CID 144954600
3-ethyl-8-(2-methylpyrimidin-5-yl)-2-(1,2-oxazol-3-yl)isoquinolin-1-one
CID 123725769
3-[(1S)-1-aminoethyl]-2-(3-fluorophenyl)-8-(2-methylpyrimidin-5-yl)isoquinolin-1-one
CID 71232843
8-[3-(aminomethyl)phenyl]-3-ethyl-2-phenylisoquinolin-1-one
CID 144514912

Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The IUPAC name of 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one (CID 144543993) is 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one.
What is the SMILES notation for 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The canonical SMILES for 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is CCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Cc1ncc(-c2cc(O)cc(F)c2)c(N)n1.
What is the InChIKey of 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
The InChIKey is LCLQDMCHTOPRST-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2.C11H10FN3O/c1-3-18-14-17-8-7-11-20(16-12-13-24-21(15-16)27-2)22(17)23(26)25(18)19-9-5-4-6-10-19;1-6-14-5-10(11(13)15-6)7-2-8(12)4-9(16)3-7/h4-15H,3H2,1-2H3;2-5,16H,1H3,(H2,13,14,15).
What are the key properties of 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one?
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one has a molecular weight of 575.64 g/mol, XLogP of 6.50, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one is sourced from PubChem (CID 144543993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).