5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C50H58BrN12O8P — CID 175784416

About 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 175784416) has the molecular formula C50H58BrN12O8P and a molecular weight of 1065.97 g/mol. Its IUPAC name is 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 175784416
• Molecular Formula: C50H58BrN12O8P
• Molecular Weight: 1065.97 g/mol
• Exact Mass: 1064.34
• IUPAC Name: 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: COc1cc(N2CCN(CC3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C50H58BrN12O8P/c1-30-6-9-39(44(20-30)72(68,70-4)71-5)54-46-38(51)25-52-50(57-46)55-40-22-36(32-24-53-58(2)27-32)42(23-43(40)69-3)61-18-16-59(17-19-61)26-31-12-14-60(15-13-31)34-28-62(29-34)33-7-8-35-37(21-33)49(67)63(48(35)66)41-10-11-45(64)56-47(41)65/h6-9,20-25,27,31,34,41H,10-19,26,28-29H2,1-5H3,(H,56,64,65)(H2,52,54,55,57)
• InChIKey: MKZQDASFFDTJCZ-UHFFFAOYSA-N
• XLogP: 5.68
• TPSA: 208.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1065.97
LogP ≤ 5	5.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 175784416) is 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is COc1cc(N2CCN(CC3CCN(C4CN(c5ccc6c(c5)C(=O)N(C5CCC(=O)NC5=O)C6=O)C4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Br)c(Nc2ccc(C)cc2P(=O)(OC)OC)n1.

What is the InChIKey of 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is MKZQDASFFDTJCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H58BrN12O8P/c1-30-6-9-39(44(20-30)72(68,70-4)71-5)54-46-38(51)25-52-50(57-46)55-40-22-36(32-24-53-58(2)27-32)42(23-43(40)69-3)61-18-16-59(17-19-61)26-31-12-14-60(15-13-31)34-28-62(29-34)33-7-8-35-37(21-33)49(67)63(48(35)66)41-10-11-45(64)56-47(41)65/h6-9,20-25,27,31,34,41H,10-19,26,28-29H2,1-5H3,(H,56,64,65)(H2,52,54,55,57).

What are the key properties of 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 1065.97 g/mol, XLogP of 5.68, 15 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[4-[[4-[4-[[5-bromo-4-(2-dimethoxyphosphoryl-4-methylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]methyl]piperidin-1-yl]azetidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 175784416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).