ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine

C34H35N7O2 — CID 144543796

IUPACethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCC.CCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(-c2cccnc2)c(N)n1
InChIInChI=1S/C23H20N2O2.C9H9N5.C2H6/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;10-8-7(5-13-9(11)14-8)6-2-1-3-12-4-6;1-2/h4-15H,3H2,1-2H3;1-5H,(H4,10,11,13,14);1-2H3
InChIKeyPWJWMFVWSSZXOB-UHFFFAOYSA-N
MW573.70 g/mol
LogP6.35
Rot. Bonds5

About ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine

ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine (PubChem CID 144543796) has the molecular formula C34H35N7O2 and a molecular weight of 573.70 g/mol. Its IUPAC name is ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Nameethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
PubChem CID144543796
Molecular FormulaC34H35N7O2
Molecular Weight573.70 g/mol
Exact Mass573.29
IUPAC Nameethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine
SMILESCC.CCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(-c2cccnc2)c(N)n1
InChIInChI=1S/C23H20N2O2.C9H9N5.C2H6/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;10-8-7(5-13-9(11)14-8)6-2-1-3-12-4-6;1-2/h4-15H,3H2,1-2H3;1-5H,(H4,10,11,13,14);1-2H3
InChIKeyPWJWMFVWSSZXOB-UHFFFAOYSA-N
XLogP6.35
TPSA134.83 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.70
LogP ≤ 56.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine with MolForge

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Launch Full Analysis

Related Compounds

2,4-diaminopyrimidine-5-carboxylic acid;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543729
3-(4-amino-2-methylpyrimidin-5-yl)-5-fluorophenol;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543993
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543990
3-ethyl-8-(5-methyl-3-pyridinyl)-2-phenylisoquinolin-1-one;pyrido[3,2-d]pyrimidine-2,4-diamine
CID 144514840
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(2-methylsulfanyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 144543869
3-[(1S)-1-[(2-amino-5-pyridin-3-ylpyrimidin-4-yl)amino]ethyl]-8-(2-methyl-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 71273813
2-[1-[(2-amino-5-pyridin-4-ylpyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 118493648
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
2,4-diaminopyrimidine-5-carbonitrile;3-ethyl-8-(5-methoxypyrimidin-2-yl)-2-phenylisoquinolin-1-one
CID 144543603
2-chloro-5-methylpyrimidin-4-amine;ethane;3-ethyl-8-(2-methoxypyrimidin-5-yl)-2-phenylisoquinolin-1-one
CID 144543773
2-[(1S)-1-[(2,5-diaminopyrimidin-4-yl)amino]ethyl]-5-(2-methoxy-4-pyridinyl)-3-phenylquinazolin-4-one
CID 71291808
3-[1-[[2-amino-5-(azetidine-1-carbonyl)pyrimidin-4-yl]amino]ethyl]-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one
CID 78060140

Frequently Asked Questions

What is the IUPAC name of ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine?
The IUPAC name of ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine (CID 144543796) is ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine.
What is the SMILES notation for ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine?
The canonical SMILES for ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine is CC.CCc1cc2cccc(-c3ccnc(OC)c3)c2c(=O)n1-c1ccccc1.Nc1ncc(-c2cccnc2)c(N)n1.
What is the InChIKey of ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine?
The InChIKey is PWJWMFVWSSZXOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N2O2.C9H9N5.C2H6/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;10-8-7(5-13-9(11)14-8)6-2-1-3-12-4-6;1-2/h4-15H,3H2,1-2H3;1-5H,(H4,10,11,13,14);1-2H3.
What are the key properties of ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine?
ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine has a molecular weight of 573.70 g/mol, XLogP of 6.35, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-ethyl-8-(2-methoxy-4-pyridinyl)-2-phenylisoquinolin-1-one;5-pyridin-3-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 144543796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).