4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile

C24H22N6O — CID 135557500

IUPAC4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6O/c1-13-11-14(2)27-24(26-13)30-23-20(15(3)29-30)21(17-9-7-16(12-25)8-10-17)22-18(28-23)5-4-6-19(22)31/h7-11,21,28H,4-6H2,1-3H3/t21-/m0/s1
InChIKeyKGKFRHINVBAADV-NRFANRHFSA-N
MW410.48 g/mol
LogP4.02
Rot. Bonds2

About 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile

4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile (PubChem CID 135557500) has the molecular formula C24H22N6O and a molecular weight of 410.48 g/mol. Its IUPAC name is 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile.

Molecular Properties

Compound Name4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
PubChem CID135557500
Molecular FormulaC24H22N6O
Molecular Weight410.48 g/mol
Exact Mass410.19
IUPAC Name4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile
SMILESCc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C#N)cc2)n1
InChIInChI=1S/C24H22N6O/c1-13-11-14(2)27-24(26-13)30-23-20(15(3)29-30)21(17-9-7-16(12-25)8-10-17)22-18(28-23)5-4-6-19(22)31/h7-11,21,28H,4-6H2,1-3H3/t21-/m0/s1
InChIKeyKGKFRHINVBAADV-NRFANRHFSA-N
XLogP4.02
TPSA96.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.48
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile with MolForge

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Related Compounds

3-methyl-4-[4-(3-methyl-5-oxo-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl)phenyl]-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135765340
4-[(5R)-1,3-dimethyl-2,4,6-trioxo-7,8,9,10-tetrahydro-5H-pyrimido[4,5-b]quinolin-5-yl]benzonitrile
CID 7165569
(4S)-4-(3,4-dimethoxyphenyl)-3-methyl-1-phenyl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135594490
(4S)-4-(3-bromo-4-fluorophenyl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135914091
(4R)-4-(1,3-benzodioxol-5-yl)-3-methyl-1-(4-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135913352
(4S)-1-(4-fluorophenyl)-3-methyl-4-(4-phenylmethoxyphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135931326
(4S)-3-methyl-1-phenyl-4-pyridin-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135906159
(4R)-1-[2-chloro-5-(trifluoromethyl)phenyl]-3-methyl-4-(4-propan-2-ylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135884864
(4S)-4-(4-hydroxy-3,5-dimethoxyphenyl)-3-methyl-1-(3-methylphenyl)-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-5-one
CID 135910594
4-(4,6-dioxo-2-prop-2-enylsulfanyl-3,5,7,8,9,10-hexahydropyrimido[4,5-b]quinolin-5-yl)benzonitrile
CID 135534896
4-(4-chlorophenyl)-2-methyl-5-oxo-4,6,7,8-tetrahydro-1H-quinoline-3-carbonitrile
CID 4190328
2-[(4S)-3-methyl-5-oxo-4-thiophen-3-yl-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-1-yl]benzoic acid
CID 135914050

Frequently Asked Questions

What is the IUPAC name of 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The IUPAC name of 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile (CID 135557500) is 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile.
What is the SMILES notation for 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The canonical SMILES for 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile is Cc1cc(C)nc(-n2nc(C)c3c2NC2=C(C(=O)CCC2)[C@H]3c2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
The InChIKey is KGKFRHINVBAADV-NRFANRHFSA-N. The full InChI is InChI=1S/C24H22N6O/c1-13-11-14(2)27-24(26-13)30-23-20(15(3)29-30)21(17-9-7-16(12-25)8-10-17)22-18(28-23)5-4-6-19(22)31/h7-11,21,28H,4-6H2,1-3H3/t21-/m0/s1.
What are the key properties of 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile?
4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile has a molecular weight of 410.48 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S)-1-(4,6-dimethylpyrimidin-2-yl)-3-methyl-5-oxo-6,7,8,9-tetrahydro-4H-pyrazolo[5,4-b]quinolin-4-yl]benzonitrile is sourced from PubChem (CID 135557500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).