4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

C48H50ClFN10O6 — CID 171342895

About 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione

4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (PubChem CID 171342895) has the molecular formula C48H50ClFN10O6 and a molecular weight of 917.44 g/mol. Its IUPAC name is 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• PubChem CID: 171342895
• Molecular Formula: C48H50ClFN10O6
• Molecular Weight: 917.44 g/mol
• Exact Mass: 916.36
• IUPAC Name: 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
• SMILES: C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c23)CC1
• InChI: InChI=1S/C48H50ClFN10O6/c1-2-39(63)58-22-24-59(25-23-58)44-42-36(28-34(49)40(43(42)50)33-27-30(61)26-29-8-3-4-9-31(29)33)53-48(55-44)52-15-7-17-57-20-18-56(19-21-57)16-6-14-51-35-11-5-10-32-41(35)47(66)60(46(32)65)37-12-13-38(62)54-45(37)64/h2-5,8-11,26-28,37,51,61H,1,6-7,12-25H2,(H,52,53,55)(H,54,62,64)
• InChIKey: PAWFGJHMDYTJBE-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 183.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	917.44
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The IUPAC name of 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione (CID 171342895) is 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione.

What is the SMILES notation for 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The canonical SMILES for 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is C=CC(=O)N1CCN(c2nc(NCCCN3CCN(CCCNc4cccc5c4C(=O)N(C4CCC(=O)NC4=O)C5=O)CC3)nc3cc(Cl)c(-c4cc(O)cc5ccccc45)c(F)c23)CC1.

What is the InChIKey of 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

The InChIKey is PAWFGJHMDYTJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H50ClFN10O6/c1-2-39(63)58-22-24-59(25-23-58)44-42-36(28-34(49)40(43(42)50)33-27-30(61)26-29-8-3-4-9-31(29)33)53-48(55-44)52-15-7-17-57-20-18-56(19-21-57)16-6-14-51-35-11-5-10-32-41(35)47(66)60(46(32)65)37-12-13-38(62)54-45(37)64/h2-5,8-11,26-28,37,51,61H,1,6-7,12-25H2,(H,52,53,55)(H,54,62,64).

What are the key properties of 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione?

4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione has a molecular weight of 917.44 g/mol, XLogP of 5.11, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[3-[[7-chloro-5-fluoro-6-(3-hydroxynaphthalen-1-yl)-4-(4-prop-2-enoylpiperazin-1-yl)quinazolin-2-yl]amino]propyl]piperazin-1-yl]propylamino]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione is sourced from PubChem (CID 171342895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).