3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

C40H46Cl2N10O5 — CID 166112731

About 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (PubChem CID 166112731) has the molecular formula C40H46Cl2N10O5 and a molecular weight of 817.78 g/mol. Its IUPAC name is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea.

Molecular Properties

• Compound Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• PubChem CID: 166112731
• Molecular Formula: C40H46Cl2N10O5
• Molecular Weight: 817.78 g/mol
• Exact Mass: 816.30
• IUPAC Name: 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea
• SMILES: COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(CC5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)ncn2)c1Cl
• InChI: InChI=1S/C40H46Cl2N10O5/c1-49(40(55)48-38-36(41)30(56-2)20-31(57-3)37(38)42)34-21-32(44-24-45-34)46-27-5-7-28(8-6-27)51-18-16-50(17-19-51)23-25-12-14-52(15-13-25)33-10-4-26(22-43-33)29-9-11-35(53)47-39(29)54/h4-8,10,20-22,24-25,29H,9,11-19,23H2,1-3H3,(H,48,55)(H,44,45,46)(H,47,53,54)
• InChIKey: FOVCUFAKVFZMFJ-UHFFFAOYSA-N
• XLogP: 6.17
• TPSA: 157.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	817.78
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', '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-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The IUPAC name of 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea (CID 166112731) is 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]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-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea?

The canonical SMILES for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is COc1cc(OC)c(Cl)c(NC(=O)N(C)c2cc(Nc3ccc(N4CCN(CC5CCN(c6ccc(C7CCC(=O)NC7=O)cn6)CC5)CC4)cc3)ncn2)c1Cl.

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

The InChIKey is FOVCUFAKVFZMFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H46Cl2N10O5/c1-49(40(55)48-38-36(41)30(56-2)20-31(57-3)37(38)42)34-21-32(44-24-45-34)46-27-5-7-28(8-6-27)51-18-16-50(17-19-51)23-25-12-14-52(15-13-25)33-10-4-26(22-43-33)29-9-11-35(53)47-39(29)54/h4-8,10,20-22,24-25,29H,9,11-19,23H2,1-3H3,(H,48,55)(H,44,45,46)(H,47,53,54).

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

3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea has a molecular weight of 817.78 g/mol, XLogP of 6.17, 11 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dichloro-3,5-dimethoxyphenyl)-1-[6-[4-[4-[[1-[5-(2,6-dioxopiperidin-3-yl)-2-pyridinyl]piperidin-4-yl]methyl]piperazin-1-yl]anilino]pyrimidin-4-yl]-1-methylurea is sourced from PubChem (CID 166112731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).