5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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

C52H60BrN12O8P — CID 175784205

About 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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 175784205) has the molecular formula C52H60BrN12O8P and a molecular weight of 1092.01 g/mol. Its IUPAC name is 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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: 175784205
• Molecular Formula: C52H60BrN12O8P
• Molecular Weight: 1092.01 g/mol
• Exact Mass: 1090.36
• IUPAC Name: 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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(C3CC3)cc2P(=O)(OC)OC)n1
• InChI: InChI=1S/C52H60BrN12O8P/c1-60-28-34(25-55-60)38-23-42(57-52-54-26-40(53)48(59-52)56-41-10-7-33(32-5-6-32)21-46(41)74(70,72-3)73-4)45(71-2)24-44(38)63-19-17-61(18-20-63)27-31-13-15-62(16-14-31)36-29-64(30-36)35-8-9-37-39(22-35)51(69)65(50(37)68)43-11-12-47(66)58-49(43)67/h7-10,21-26,28,31-32,36,43H,5-6,11-20,27,29-30H2,1-4H3,(H,58,66,67)(H2,54,56,57,59)
• InChIKey: RCVHFNRDNPKQNG-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 208.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 16
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.01
LogP ≤ 5	6.25
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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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 175784205) is 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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(C3CC3)cc2P(=O)(OC)OC)n1.

What is the InChIKey of 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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 RCVHFNRDNPKQNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H60BrN12O8P/c1-60-28-34(25-55-60)38-23-42(57-52-54-26-40(53)48(59-52)56-41-10-7-33(32-5-6-32)21-46(41)74(70,72-3)73-4)45(71-2)24-44(38)63-19-17-61(18-20-63)27-31-13-15-62(16-14-31)36-29-64(30-36)35-8-9-37-39(22-35)51(69)65(50(37)68)43-11-12-47(66)58-49(43)67/h7-10,21-26,28,31-32,36,43H,5-6,11-20,27,29-30H2,1-4H3,(H,58,66,67)(H2,54,56,57,59).

What are the key properties of 5-[3-[4-[[4-[4-[[5-bromo-4-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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 1092.01 g/mol, XLogP of 6.25, 16 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-(4-cyclopropyl-2-dimethoxyphosphorylanilino)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 175784205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).