3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile

C23H29N6P — CID 70290227

IUPAC3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3nc(N(C)C)cc(N(C)C)n3)cc2nc1P
InChIInChI=1S/C23H29N6P/c1-7-15-10-16-8-9-17(11-18(16)25-22(15)30)23(2,14-24)13-19-26-20(28(3)4)12-21(27-19)29(5)6/h8-12H,7,13,30H2,1-6H3
InChIKeyWWMXKMROPGLURF-UHFFFAOYSA-N
MW420.50 g/mol
LogP3.24
Rot. Bonds6

About 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile

3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile (PubChem CID 70290227) has the molecular formula C23H29N6P and a molecular weight of 420.50 g/mol. Its IUPAC name is 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile.

Molecular Properties

Compound Name3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile
PubChem CID70290227
Molecular FormulaC23H29N6P
Molecular Weight420.50 g/mol
Exact Mass420.22
IUPAC Name3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile
SMILESCCc1cc2ccc(C(C)(C#N)Cc3nc(N(C)C)cc(N(C)C)n3)cc2nc1P
InChIInChI=1S/C23H29N6P/c1-7-15-10-16-8-9-17(11-18(16)25-22(15)30)23(2,14-24)13-19-26-20(28(3)4)12-21(27-19)29(5)6/h8-12H,7,13,30H2,1-6H3
InChIKeyWWMXKMROPGLURF-UHFFFAOYSA-N
XLogP3.24
TPSA68.94 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

3-amino-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393114
3-bromo-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393221
2-(3-ethyl-2-methoxyquinolin-7-yl)-3-(3-hydroxyphenyl)-2-methylpropanenitrile
CID 59392990
3-(1,3-dioxoisoindol-2-yl)-2-(3-ethyl-2-methoxyquinolin-7-yl)-2-methylpropanenitrile
CID 59393229
(5Z,7E)-2-(3-ethyl-2-methoxyquinolin-7-yl)-8-iodo-2-methyl-4-methylidenenona-5,7-dienenitrile
CID 145469826
3-(2-bromo-6-chlorophenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393436
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-(4-methyl-1,2,4-triazol-3-yl)propanenitrile
CID 59392960
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-[6-[methyl(2-phenylethyl)amino]-2-pyridinyl]propanenitrile
CID 59393430
3-(2,6-dimethylpyrimidin-4-yl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469786
3-[4-(1,1-difluoroethyl)phenyl]-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 145469749
2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methyl-3-pyridin-3-ylpropanenitrile
CID 59393271
3-(2,5-dimethylphenyl)-2-(3-ethyl-2-oxo-1H-quinolin-7-yl)-2-methylpropanenitrile
CID 59393144

Frequently Asked Questions

What is the IUPAC name of 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile?
The IUPAC name of 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile (CID 70290227) is 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile.
What is the SMILES notation for 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile?
The canonical SMILES for 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile is CCc1cc2ccc(C(C)(C#N)Cc3nc(N(C)C)cc(N(C)C)n3)cc2nc1P.
What is the InChIKey of 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile?
The InChIKey is WWMXKMROPGLURF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N6P/c1-7-15-10-16-8-9-17(11-18(16)25-22(15)30)23(2,14-24)13-19-26-20(28(3)4)12-21(27-19)29(5)6/h8-12H,7,13,30H2,1-6H3.
What are the key properties of 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile?
3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile has a molecular weight of 420.50 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4,6-bis(dimethylamino)pyrimidin-2-yl]-2-(3-ethyl-2-phosphanylquinolin-7-yl)-2-methylpropanenitrile is sourced from PubChem (CID 70290227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).