2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

C39H47N11O5 — CID 167548534

IUPAC2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCOCCCC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.COCCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N5O2.C16H15N5O2.C3H9NO/c1-14-11-21-20(23-17-12-22-25(2)13-17)24-19(14)16-8-6-15(7-9-16)18(26)5-4-10-27-3;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;1-5-3-2-4/h6-9,11-13H,4-5,10H2,1-3H3,(H,21,23,24);3-9H,1-2H3,(H,22,23)(H,17,19,20);2-4H2,1H3
InChIKeyCCLNASLPSDUGGN-UHFFFAOYSA-N
MW749.88 g/mol
LogP5.76
Rot. Bonds14

About 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid

2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (PubChem CID 167548534) has the molecular formula C39H47N11O5 and a molecular weight of 749.88 g/mol. Its IUPAC name is 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.

Molecular Properties

Compound Name2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
PubChem CID167548534
Molecular FormulaC39H47N11O5
Molecular Weight749.88 g/mol
Exact Mass749.38
IUPAC Name2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
SMILESCOCCCC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.COCCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C20H23N5O2.C16H15N5O2.C3H9NO/c1-14-11-21-20(23-17-12-22-25(2)13-17)24-19(14)16-8-6-15(7-9-16)18(26)5-4-10-27-3;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;1-5-3-2-4/h6-9,11-13H,4-5,10H2,1-3H3,(H,21,23,24);3-9H,1-2H3,(H,22,23)(H,17,19,20);2-4H2,1H3
InChIKeyCCLNASLPSDUGGN-UHFFFAOYSA-N
XLogP5.76
TPSA210.11 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500749.88
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;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

4-(8-(6-(2-Methylpyrrolidin-1-yl)pyridin-2-ylamino)imidazo[1,2-b]pyridazin-6-yl)benzoic acid
CID 71525615
US11352340, Example 35
CID 129315799
4-[1-(4-Methyl-6-pyrimidin-5-yl-3-pyridinyl)triazol-4-yl]benzoic acid
CID 172440170
4-[[4-[2-(5-phenyl-1H-imidazol-2-yl)pyridin-4-yl]pyrazol-1-yl]methyl]benzoic acid;2,2,2-trifluoroacetic acid
CID 129315798
4-[2-[(1-Cyclopropylpyrazol-4-yl)amino]-5-methylpyrimidin-4-yl]-2-fluorobenzoic acid
CID 147007635
4-[2-[[1-[1-(1-Fluorocyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 149655211
4-[5-Fluoro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]benzoic acid
CID 150168061
4-[2-[[1-[1-(2,2-Dimethylpropanoyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]benzoic acid
CID 150635596
4-[2-[[1-(3,3-Difluorocyclobutyl)pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]benzoic acid
CID 150683360
2-Fluoro-4-[5-fluoro-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 150787918
4-[2-[[1-(2,2-Difluoroethyl)pyrazol-4-yl]amino]-5-fluoropyrimidin-4-yl]-2-fluorobenzoic acid
CID 150861770
3-Fluoro-4-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid
CID 151048109

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The IUPAC name of 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid (CID 167548534) is 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid.
What is the SMILES notation for 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The canonical SMILES for 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is COCCCC(=O)c1ccc(-c2nc(Nc3cnn(C)c3)ncc2C)cc1.COCCN.Cc1cnc(Nc2cnn(C)c2)nc1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
The InChIKey is CCLNASLPSDUGGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2.C16H15N5O2.C3H9NO/c1-14-11-21-20(23-17-12-22-25(2)13-17)24-19(14)16-8-6-15(7-9-16)18(26)5-4-10-27-3;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;1-5-3-2-4/h6-9,11-13H,4-5,10H2,1-3H3,(H,21,23,24);3-9H,1-2H3,(H,22,23)(H,17,19,20);2-4H2,1H3.
What are the key properties of 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid?
2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid has a molecular weight of 749.88 g/mol, XLogP of 5.76, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethanamine;4-methoxy-1-[4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]phenyl]butan-1-one;4-[5-methyl-2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]benzoic acid is sourced from PubChem (CID 167548534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).