3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

C42H43Cl2N9O10 — CID 175311170

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 175311170) has the molecular formula C42H43Cl2N9O10 and a molecular weight of 904.76 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 175311170
• Molecular Formula: C42H43Cl2N9O10
• Molecular Weight: 904.76 g/mol
• Exact Mass: 903.25
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C42H43Cl2N9O10/c1-50(42(59)49-38-36(43)30(60-2)21-31(61-3)37(38)44)33-22-32(45-23-46-33)47-24-4-6-25(7-5-24)51-13-15-52(16-14-51)35(55)12-17-62-18-19-63-26-8-9-27-28(20-26)41(58)53(40(27)57)29-10-11-34(54)48-39(29)56/h4-9,20-23,29H,10-19H2,1-3H3,(H,49,59)(H,45,46,47)(H,48,54,56)
• InChIKey: JISSLQPCUNTQLG-UHFFFAOYSA-N
• XLogP: 4.75
• TPSA: 214.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	904.76
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (CID 175311170) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea.

What is the SMILES notation for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)CCOCCOc5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)cc3)ncn2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The InChIKey is JISSLQPCUNTQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43Cl2N9O10/c1-50(42(59)49-38-36(43)30(60-2)21-31(61-3)37(38)44)33-22-32(45-23-46-33)47-24-4-6-25(7-5-24)51-13-15-52(16-14-51)35(55)12-17-62-18-19-63-26-8-9-27-28(20-26)41(58)53(40(27)57)29-10-11-34(54)48-39(29)56/h4-9,20-23,29H,10-19H2,1-3H3,(H,49,59)(H,45,46,47)(H,48,54,56).

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 904.76 g/mol, XLogP of 4.75, 15 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[3-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]oxyethoxy]propanoyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 175311170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).