5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

C56H72ClN12O7P — CID 154630478

About 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide

5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (PubChem CID 154630478) has the molecular formula C56H72ClN12O7P and a molecular weight of 1091.70 g/mol. Its IUPAC name is 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

Molecular Properties

• Compound Name: 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• PubChem CID: 154630478
• Molecular Formula: C56H72ClN12O7P
• Molecular Weight: 1091.70 g/mol
• Exact Mass: 1090.51
• IUPAC Name: 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide
• SMILES: COc1cc(N2CCC(N3CCN(C(=O)CCCCN4CC5CC4CN5CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1
• InChI: InChI=1S/C56H72ClN12O7P/c1-76-48-32-38(17-18-45(48)61-56-58-33-43(57)53(63-56)60-46-12-4-5-14-49(46)77(2,3)75)64-25-21-37(22-26-64)65-27-29-66(30-28-65)52(72)16-7-9-24-68-35-39-31-40(68)34-67(39)23-8-6-15-50(70)59-44-13-10-11-41-42(44)36-69(55(41)74)47-19-20-51(71)62-54(47)73/h4-5,10-14,17-18,32-33,37,39-40,47H,6-9,15-16,19-31,34-36H2,1-3H3,(H,59,70)(H,62,71,73)(H2,58,60,61,63)
• InChIKey: BDZATISACXUXFD-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 204.99 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 20
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1091.70
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The IUPAC name of 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide (CID 154630478) is 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide.

What is the SMILES notation for 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The canonical SMILES for 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is COc1cc(N2CCC(N3CCN(C(=O)CCCCN4CC5CC4CN5CCCCC(=O)Nc4cccc5c4CN(C4CCC(=O)NC4=O)C5=O)CC3)CC2)ccc1Nc1ncc(Cl)c(Nc2ccccc2P(C)(C)=O)n1.

What is the InChIKey of 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

The InChIKey is BDZATISACXUXFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H72ClN12O7P/c1-76-48-32-38(17-18-45(48)61-56-58-33-43(57)53(63-56)60-46-12-4-5-14-49(46)77(2,3)75)64-25-21-37(22-26-64)65-27-29-66(30-28-65)52(72)16-7-9-24-68-35-39-31-40(68)34-67(39)23-8-6-15-50(70)59-44-13-10-11-41-42(44)36-69(55(41)74)47-19-20-51(71)62-54(47)73/h4-5,10-14,17-18,32-33,37,39-40,47H,6-9,15-16,19-31,34-36H2,1-3H3,(H,59,70)(H,62,71,73)(H2,58,60,61,63).

What are the key properties of 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide?

5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide has a molecular weight of 1091.70 g/mol, XLogP of 6.49, 20 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[5-[5-[4-[1-[4-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]-3-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]-5-oxopentyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pentanamide is sourced from PubChem (CID 154630478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).