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

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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).