3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

C53H65Cl2N11O7 — CID 168752306

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 168752306) has the molecular formula C53H65Cl2N11O7 and a molecular weight of 1039.08 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 168752306
• Molecular Formula: C53H65Cl2N11O7
• Molecular Weight: 1039.08 g/mol
• Exact Mass: 1037.44
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCC(C(=O)N6CCN(CC7CCN(c8ccc([C@@H]9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C53H65Cl2N11O7/c1-61(53(71)60-49-47(54)42(72-2)30-43(73-3)48(49)55)45-31-44(56-33-57-45)58-38-10-14-40(15-11-38)64-26-28-66(29-27-64)52(70)37-6-4-36(5-7-37)51(69)65-24-22-62(23-25-65)32-34-18-20-63(21-19-34)39-12-8-35(9-13-39)41-16-17-46(67)59-50(41)68/h8-15,30-31,33-34,36-37,41H,4-7,16-29,32H2,1-3H3,(H,60,71)(H,56,57,58)(H,59,67,68)/t36?,37?,41-/m0/s1
• InChIKey: UQUSCJVNEROPHU-PTHGKWMBSA-N
• XLogP: 7.25
• TPSA: 185.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.08
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', '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-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (CID 168752306) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]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-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(C(=O)C5CCC(C(=O)N6CCN(CC7CCN(c8ccc([C@@H]9CCC(=O)NC9=O)cc8)CC7)CC6)CC5)CC4)cc3)ncn2)c1Cl.

What is the InChIKey of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The InChIKey is UQUSCJVNEROPHU-PTHGKWMBSA-N. The full InChI is InChI=1S/C53H65Cl2N11O7/c1-61(53(71)60-49-47(54)42(72-2)30-43(73-3)48(49)55)45-31-44(56-33-57-45)58-38-10-14-40(15-11-38)64-26-28-66(29-27-64)52(70)37-6-4-36(5-7-37)51(69)65-24-22-62(23-25-65)32-34-18-20-63(21-19-34)39-12-8-35(9-13-39)41-16-17-46(67)59-50(41)68/h8-15,30-31,33-34,36-37,41H,4-7,16-29,32H2,1-3H3,(H,60,71)(H,56,57,58)(H,59,67,68)/t36?,37?,41-/m0/s1.

What are the key properties of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 1039.08 g/mol, XLogP of 7.25, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[4-[4-[[1-[4-[(3S)-2,6-dioxopiperidin-3-yl]phenyl]piperidin-4-yl]methyl]piperazine-1-carbonyl]cyclohexanecarbonyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 168752306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).