3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

C26H32ClN7O3 — CID 56594742

About 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea

3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (PubChem CID 56594742) has the molecular formula C26H32ClN7O3 and a molecular weight of 526.04 g/mol. Its IUPAC name is 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

Molecular Properties

• Compound Name: 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• PubChem CID: 56594742
• Molecular Formula: C26H32ClN7O3
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.23
• IUPAC Name: 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea
• SMILES: CCN(C(=O)Nc1cc(OC)cc(OC)c1Cl)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1
• InChI: InChI=1S/C26H32ClN7O3/c1-5-34(26(35)31-21-14-20(36-3)15-22(37-4)25(21)27)24-16-23(28-17-29-24)30-18-6-8-19(9-7-18)33-12-10-32(2)11-13-33/h6-9,14-17H,5,10-13H2,1-4H3,(H,31,35)(H,28,29,30)
• InChIKey: LJQYAVSTCHESEI-UHFFFAOYSA-N
• XLogP: 4.70
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.70
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-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The IUPAC name of 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea (CID 56594742) is 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea.

What is the SMILES notation for 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The canonical SMILES for 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is CCN(C(=O)Nc1cc(OC)cc(OC)c1Cl)c1cc(Nc2ccc(N3CCN(C)CC3)cc2)ncn1.

What is the InChIKey of 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

The InChIKey is LJQYAVSTCHESEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32ClN7O3/c1-5-34(26(35)31-21-14-20(36-3)15-22(37-4)25(21)27)24-16-23(28-17-29-24)30-18-6-8-19(9-7-18)33-12-10-32(2)11-13-33/h6-9,14-17H,5,10-13H2,1-4H3,(H,31,35)(H,28,29,30).

What are the key properties of 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea?

3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea has a molecular weight of 526.04 g/mol, XLogP of 4.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2-chloro-3,5-dimethoxyphenyl)-1-ethyl-1-[6-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]urea is sourced from PubChem (CID 56594742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).