5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione

C58H66ClN12O7P — CID 171474576

About 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione

5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione (PubChem CID 171474576) has the molecular formula C58H66ClN12O7P and a molecular weight of 1109.67 g/mol. Its IUPAC name is 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione.

Molecular Properties

• Compound Name: 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione
• PubChem CID: 171474576
• Molecular Formula: C58H66ClN12O7P
• Molecular Weight: 1109.67 g/mol
• Exact Mass: 1108.46
• IUPAC Name: 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione
• SMILES: COc1cc(N2CCN(C3CCN(CC4CCN(c5cc6c(cc5OC)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1
• InChI: InChI=1S/C58H66ClN12O7P/c1-66-35-39(32-61-66)41-28-46(63-58-60-33-44(59)54(65-58)62-45-12-11-38(27-52(45)79(4,5)76)37-9-7-6-8-10-37)50(77-2)31-48(41)70-25-23-68(24-26-70)40-17-19-67(20-18-40)34-36-15-21-69(22-16-36)49-29-42-43(30-51(49)78-3)57(75)71(56(42)74)47-13-14-53(72)64-55(47)73/h6-12,27-33,35-36,40,47H,13-26,34H2,1-5H3,(H,64,72,73)(H2,60,62,63,65)
• InChIKey: JRQVSDZNZOMBGZ-UHFFFAOYSA-N
• XLogP: 7.85
• TPSA: 199.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.67
LogP ≤ 5	7.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

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-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione?

The IUPAC name of 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione (CID 171474576) is 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione.

What is the SMILES notation for 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione?

The canonical SMILES for 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione is COc1cc(N2CCN(C3CCN(CC4CCN(c5cc6c(cc5OC)C(=O)N(C5CCC(=O)NC5=O)C6=O)CC4)CC3)CC2)c(-c2cnn(C)c2)cc1Nc1ncc(Cl)c(Nc2ccc(-c3ccccc3)cc2P(C)(C)=O)n1.

What is the InChIKey of 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione?

The InChIKey is JRQVSDZNZOMBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H66ClN12O7P/c1-66-35-39(32-61-66)41-28-46(63-58-60-33-44(59)54(65-58)62-45-12-11-38(27-52(45)79(4,5)76)37-9-7-6-8-10-37)50(77-2)31-48(41)70-25-23-68(24-26-70)40-17-19-67(20-18-40)34-36-15-21-69(22-16-36)49-29-42-43(30-51(49)78-3)57(75)71(56(42)74)47-13-14-53(72)64-55(47)73/h6-12,27-33,35-36,40,47H,13-26,34H2,1-5H3,(H,64,72,73)(H2,60,62,63,65).

What are the key properties of 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione?

5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione has a molecular weight of 1109.67 g/mol, XLogP of 7.85, 15 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-[[4-[4-[4-[[5-chloro-4-(2-dimethylphosphoryl-4-phenylanilino)pyrimidin-2-yl]amino]-5-methoxy-2-(1-methylpyrazol-4-yl)phenyl]piperazin-1-yl]piperidin-1-yl]methyl]piperidin-1-yl]-2-(2,6-dioxopiperidin-3-yl)-6-methoxyisoindole-1,3-dione is sourced from PubChem (CID 171474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).