3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C34H41N7O3 — CID 118899272

About 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 118899272) has the molecular formula C34H41N7O3 and a molecular weight of 595.75 g/mol. Its IUPAC name is 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• PubChem CID: 118899272
• Molecular Formula: C34H41N7O3
• Molecular Weight: 595.75 g/mol
• Exact Mass: 595.33
• IUPAC Name: 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• SMILES: CCc1cccc(CC)c1NC(=O)N(c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1)c1ccc(OC)cc1OC
• InChI: InChI=1S/C34H41N7O3/c1-6-24-9-8-10-25(7-2)33(24)38-34(42)41(29-16-15-28(43-4)21-30(29)44-5)32-22-31(35-23-36-32)37-26-11-13-27(14-12-26)40-19-17-39(3)18-20-40/h8-16,21-23H,6-7,17-20H2,1-5H3,(H,38,42)(H,35,36,37)
• InChIKey: FWLHJTGPSDMILZ-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.75
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 118899272) is 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is CCc1cccc(CC)c1NC(=O)N(c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1)c1ccc(OC)cc1OC.

What is the InChIKey of 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The InChIKey is FWLHJTGPSDMILZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O3/c1-6-24-9-8-10-25(7-2)33(24)38-34(42)41(29-16-15-28(43-4)21-30(29)44-5)32-22-31(35-23-36-32)37-26-11-13-27(14-12-26)40-19-17-39(3)18-20-40/h8-16,21-23H,6-7,17-20H2,1-5H3,(H,38,42)(H,35,36,37).

What are the key properties of 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 595.75 g/mol, XLogP of 6.48, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-diethylphenyl)-1-(2,4-dimethoxyphenyl)-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 118899272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).