4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C41H53N13O3 — CID 167531484

IUPAC4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCN(C)CCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)CCCN(C)C)cc1.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26N6O.C16H15N5O2.C4H12N2/c1-15-12-22-21(24-18-13-23-27(4)14-18)25-20(15)17-9-7-16(8-10-17)19(28)6-5-11-26(2)3;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-6(2)4-3-5/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24,25);3-9H,1-2H3,(H,22,23)(H,17,19,20);3-5H2,1-2H3
InChIKeyAAIZIYWNWXQIIO-UHFFFAOYSA-N
MW775.96 g/mol
LogP5.59
Rot. Bonds14

About 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167531484) has the molecular formula C41H53N13O3 and a molecular weight of 775.96 g/mol. Its IUPAC name is 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID167531484
Molecular FormulaC41H53N13O3
Molecular Weight775.96 g/mol
Exact Mass775.44
IUPAC Name4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCN(C)CCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)CCCN(C)C)cc1.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C21H26N6O.C16H15N5O2.C4H12N2/c1-15-12-22-21(24-18-13-23-27(4)14-18)25-20(15)17-9-7-16(8-10-17)19(28)6-5-11-26(2)3;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-6(2)4-3-5/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24,25);3-9H,1-2H3,(H,22,23)(H,17,19,20);3-5H2,1-2H3
InChIKeyAAIZIYWNWXQIIO-UHFFFAOYSA-N
XLogP5.59
TPSA198.13 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500775.96
LogP ≤ 55.59
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(4-Benzoylphenyl)-1-(Pyridin-4-Ylmethyl)-1h-Pyrazolo[3,4-B]pyridine-4-Carboxylic Acid
CID 60196213
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-4-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 86766582
2-[4-[[2-Propyl-5-(1-propylbenzimidazol-2-yl)pyrazolo[1,5-a]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 76328690
2-Fluoro-4-[1-[[3-[[5-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]methyl]-6-oxopyridazin-3-yl]benzoic acid
CID 127026114
US8785489, 4-[({[1-methyl-5-(2-pyrimidin-5-yl-1H-indol-5-yl)-1H-pyrazol-3-yl]carbonyl}amino)methyl]benzoic acid
CID 45377005
3-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525520
Methyl 4-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoate
CID 71525614
4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
3-[8-[(6-Pyrrolidin-1-yl-2-pyridinyl)amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71525711
(S)-3-(8-(6-(2-methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526081
3-[8-[[6-(3,3-Dimethylpyrrolidin-1-yl)-2-pyridinyl]amino]imidazo[1,2-b]pyridazin-6-yl]benzoic acid
CID 71526262
3-(8-(6-(2,5-Dimethylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71526263

Frequently Asked Questions

What is the IUPAC name of 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 167531484) is 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is CN(C)CCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)CCCN(C)C)cc1.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is AAIZIYWNWXQIIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O.C16H15N5O2.C4H12N2/c1-15-12-22-21(24-18-13-23-27(4)14-18)25-20(15)17-9-7-16(8-10-17)19(28)6-5-11-26(2)3;1-10-7-17-16(19-13-8-18-21(2)9-13)20-14(10)11-3-5-12(6-4-11)15(22)23;1-6(2)4-3-5/h7-10,12-14H,5-6,11H2,1-4H3,(H,22,24,25);3-9H,1-2H3,(H,22,23)(H,17,19,20);3-5H2,1-2H3.
What are the key properties of 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 775.96 g/mol, XLogP of 5.59, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dimethylamino)-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;N',N'-dimethylethane-1,2-diamine;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167531484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).