3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide

C39H38ClF2N9O9 — CID 166813710

About 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide

3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide (PubChem CID 166813710) has the molecular formula C39H38ClF2N9O9 and a molecular weight of 850.24 g/mol. Its IUPAC name is 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide
• PubChem CID: 166813710
• Molecular Formula: C39H38ClF2N9O9
• Molecular Weight: 850.24 g/mol
• Exact Mass: 849.24
• IUPAC Name: 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide
• SMILES: CN(CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
• InChI: InChI=1S/C39H38ClF2N9O9/c1-48(13-12-43-23-6-2-4-19-28(23)36(57)51(35(19)56)24-8-9-26(53)45-34(24)55)27(54)10-11-44-39-46-32-20(33(47-39)49-14-16-50(17-15-49)37(58)38(59)60)18-21(40)29(31(32)42)30-22(41)5-3-7-25(30)52/h2-7,18,24,38,43,52,59-60H,8-17H2,1H3,(H,44,46,47)(H,45,53,55)
• InChIKey: ABDCAVZQVUNPJE-UHFFFAOYSA-N
• XLogP: 1.67
• TPSA: 237.94 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	850.24
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The IUPAC name of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide (CID 166813710) is 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide.

What is the SMILES notation for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The canonical SMILES for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide is CN(CCNc1cccc2c1C(=O)N(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(=O)C(O)O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.

What is the InChIKey of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide?

The InChIKey is ABDCAVZQVUNPJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H38ClF2N9O9/c1-48(13-12-43-23-6-2-4-19-28(23)36(57)51(35(19)56)24-8-9-26(53)45-34(24)55)27(54)10-11-44-39-46-32-20(33(47-39)49-14-16-50(17-15-49)37(58)38(59)60)18-21(40)29(31(32)42)30-22(41)5-3-7-25(30)52/h2-7,18,24,38,43,52,59-60H,8-17H2,1H3,(H,44,46,47)(H,45,53,55).

What are the key properties of 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide?

3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide has a molecular weight of 850.24 g/mol, XLogP of 1.67, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[6-chloro-4-[4-(2,2-dihydroxyacetyl)piperazin-1-yl]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-2-yl]amino]-N-[2-[[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]amino]ethyl]-N-methylpropanamide is sourced from PubChem (CID 166813710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).