4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C40H49ClN7O7P — CID 164973099

About 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 164973099) has the molecular formula C40H49ClN7O7P and a molecular weight of 806.30 g/mol. Its IUPAC name is 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 164973099
• Molecular Formula: C40H49ClN7O7P
• Molecular Weight: 806.30 g/mol
• Exact Mass: 805.31
• IUPAC Name: 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: CP(C)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCCC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)ncc1Cl
• InChI: InChI=1S/C40H49ClN7O7P/c1-56(2,54)33-18-9-8-16-30(33)44-36-29(41)23-42-40(46-36)43-26-13-12-22-47(24-26)21-10-6-4-3-5-7-14-27(49)25-55-32-17-11-15-28-35(32)39(53)48(38(28)52)31-19-20-34(50)45-37(31)51/h8-9,11,15-18,23,26,31H,3-7,10,12-14,19-22,24-25H2,1-2H3,(H,45,50,51)(H2,42,43,44,46)/t26-,31?/m1/s1
• InChIKey: PCUPRXBORPANJJ-SYQKMTEESA-N
• XLogP: 5.78
• TPSA: 180.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	806.30
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 164973099) is 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is CP(C)(=O)c1ccccc1Nc1nc(N[C@@H]2CCCN(CCCCCCCCC(=O)COc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C4=O)C2)ncc1Cl.

What is the InChIKey of 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PCUPRXBORPANJJ-SYQKMTEESA-N. The full InChI is InChI=1S/C40H49ClN7O7P/c1-56(2,54)33-18-9-8-16-30(33)44-36-29(41)23-42-40(46-36)43-26-13-12-22-47(24-26)21-10-6-4-3-5-7-14-27(49)25-55-32-17-11-15-28-35(32)39(53)48(38(28)52)31-19-20-34(50)45-37(31)51/h8-9,11,15-18,23,26,31H,3-7,10,12-14,19-22,24-25H2,1-2H3,(H,45,50,51)(H2,42,43,44,46)/t26-,31?/m1/s1.

What are the key properties of 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 806.30 g/mol, XLogP of 5.78, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[10-[(3R)-3-[[5-chloro-4-(2-dimethylphosphorylanilino)pyrimidin-2-yl]amino]piperidin-1-yl]-2-oxodecoxy]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 164973099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).