3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C25H31N7O3 — CID 56594617

IUPAC3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc(OC)c1
InChIInChI=1S/C25H31N7O3/c1-30-9-11-32(12-10-30)20-7-5-18(6-8-20)28-23-16-24(27-17-26-23)31(2)25(33)29-19-13-21(34-3)15-22(14-19)35-4/h5-8,13-17H,9-12H2,1-4H3,(H,29,33)(H,26,27,28)
InChIKeyWGLWYJYJOYCLKX-UHFFFAOYSA-N
MW477.57 g/mol
LogP3.66
Rot. Bonds7

About 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594617) has the molecular formula C25H31N7O3 and a molecular weight of 477.57 g/mol. Its IUPAC name is 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

Compound Name3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
PubChem CID56594617
Molecular FormulaC25H31N7O3
Molecular Weight477.57 g/mol
Exact Mass477.25
IUPAC Name3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
SMILESCOc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc(OC)c1
InChIInChI=1S/C25H31N7O3/c1-30-9-11-32(12-10-30)20-7-5-18(6-8-20)28-23-16-24(27-17-26-23)31(2)25(33)29-19-13-21(34-3)15-22(14-19)35-4/h5-8,13-17H,9-12H2,1-4H3,(H,29,33)(H,26,27,28)
InChIKeyWGLWYJYJOYCLKX-UHFFFAOYSA-N
XLogP3.66
TPSA95.09 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea 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

Infigratinib
CID 53235510
Infigratinib Phosphate
CID 56669626
H3b-6527
CID 118029202
2,4-Disubstituted Pyrimidine 2h
CID 5329421
N-(4-((3-(3,5-Dimethoxyphenyl)-7-((4-(4-methylpiperazin-1-yl)phenyl)amino)-2-oxo-3,4-dihydropyrimido[4,5-d]pyrimidin-1(2H)-yl)methyl)phenyl)acrylamide
CID 91825767
N2-(pyridin-4-yl)-N6-(3,4,5-trimethoxyphenyl)pyrazine-2,6-diamine
CID 24879390
4-(3,5-Dimethoxyanilino)-2-(2-pyrazinyl)-6-trifluoromethylpyrimidine
CID 10110112
N-[2-(3-methoxyanilino)-4-pyrimidinyl]-N-(3-methoxyphenyl)amine
CID 16044634
N4-(pyridin-2-yl)-N2-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 20826919
N-(3,5-dimethoxyphenyl)-2-pyridin-3-yl-6-(trifluoromethyl)pyrimidin-4-amine
CID 21304988
4-(3,5-Dimethoxyanilino)-2-(4-pyridinyl)-6-trifluoromethyl-pyrimidine
CID 22732337
3-(2,6-Dichloro-3,5-dimethoxy-phenyl)-1-methyl-1-{6-[3-(4-methyl-piperazin-1-ylmethyl)-phenylamino]-pyrimidin-4-yl}-urea
CID 23630305

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The IUPAC name of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594617) is 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.
What is the SMILES notation for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The canonical SMILES for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is COc1cc(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C)CC4)cc3)ncn2)cc(OC)c1.
What is the InChIKey of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
The InChIKey is WGLWYJYJOYCLKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N7O3/c1-30-9-11-32(12-10-30)20-7-5-18(6-8-20)28-23-16-24(27-17-26-23)31(2)25(33)29-19-13-21(34-3)15-22(14-19)35-4/h5-8,13-17H,9-12H2,1-4H3,(H,29,33)(H,26,27,28).
What are the key properties of 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?
3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 477.57 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dimethoxyphenyl)-1-methyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).