3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione

C51H60BrN10O5P — CID 166947938

About 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione

3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione (PubChem CID 166947938) has the molecular formula C51H60BrN10O5P and a molecular weight of 1003.98 g/mol. Its IUPAC name is 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione.

Molecular Properties

• Compound Name: 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione
• PubChem CID: 166947938
• Molecular Formula: C51H60BrN10O5P
• Molecular Weight: 1003.98 g/mol
• Exact Mass: 1002.37
• IUPAC Name: 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione
• SMILES: CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C43CC3)CC2)CC1
• InChI: InChI=1S/C51H60BrN10O5P/c1-6-32-28-40(56-50-53-30-37(52)47(58-50)55-39-13-12-38-35(11-10-31(2)54-38)46(39)68(4,5)66)43(67-3)29-42(32)61-22-17-34(18-23-61)60-26-24-59(25-27-60)21-16-33-8-7-9-36-45(33)49(65)62(51(36)19-20-51)41-14-15-44(63)57-48(41)64/h7-13,28-30,34,41H,6,14-27H2,1-5H3,(H,57,63,64)(H2,53,55,56,58)
• InChIKey: JBHULAOBGHHDLG-UHFFFAOYSA-N
• XLogP: 7.48
• TPSA: 165.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 13
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1003.98
LogP ≤ 5	7.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione?

The IUPAC name of 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione (CID 166947938) is 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione.

What is the SMILES notation for 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione?

The canonical SMILES for 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione is CCc1cc(Nc2ncc(Br)c(Nc3ccc4nc(C)ccc4c3P(C)(C)=O)n2)c(OC)cc1N1CCC(N2CCN(CCc3cccc4c3C(=O)N(C3CCC(=O)NC3=O)C43CC3)CC2)CC1.

What is the InChIKey of 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione?

The InChIKey is JBHULAOBGHHDLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H60BrN10O5P/c1-6-32-28-40(56-50-53-30-37(52)47(58-50)55-39-13-12-38-35(11-10-31(2)54-38)46(39)68(4,5)66)43(67-3)29-42(32)61-22-17-34(18-23-61)60-26-24-59(25-27-60)21-16-33-8-7-9-36-45(33)49(65)62(51(36)19-20-51)41-14-15-44(63)57-48(41)64/h7-13,28-30,34,41H,6,14-27H2,1-5H3,(H,57,63,64)(H2,53,55,56,58).

What are the key properties of 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione?

3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione has a molecular weight of 1003.98 g/mol, XLogP of 7.48, 13 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4'-[2-[4-[1-[4-[[5-bromo-4-[(5-dimethylphosphoryl-2-methylquinolin-6-yl)amino]pyrimidin-2-yl]amino]-2-ethyl-5-methoxyphenyl]piperidin-4-yl]piperazin-1-yl]ethyl]-3'-oxospiro[cyclopropane-1,1'-isoindole]-2'-yl]piperidine-2,6-dione is sourced from PubChem (CID 166947938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).