4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide

C44H51ClF2N10O9 — CID 166813653

IUPAC4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCN(CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C44H51ClF2N10O9/c1-54(17-19-65-21-23-66-22-20-64-18-12-49-31-6-2-4-26-28(31)25-57(42(26)62)32-8-9-34(59)51-41(32)61)35(60)10-11-50-44-52-39-27(40(53-44)55-13-15-56(16-14-55)43(48)63)24-29(45)36(38(39)47)37-30(46)5-3-7-33(37)58/h2-7,24,32,49,58H,8-23,25H2,1H3,(H2,48,63)(H,50,52,53)(H,51,59,61)
InChIKeyWDTXPPFXXTZDHZ-UHFFFAOYSA-N
MW937.40 g/mol
LogP3.32
Rot. Bonds20

About 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide

4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide (PubChem CID 166813653) has the molecular formula C44H51ClF2N10O9 and a molecular weight of 937.40 g/mol. Its IUPAC name is 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
PubChem CID166813653
Molecular FormulaC44H51ClF2N10O9
Molecular Weight937.40 g/mol
Exact Mass936.35
IUPAC Name4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide
SMILESCN(CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1
InChIInChI=1S/C44H51ClF2N10O9/c1-54(17-19-65-21-23-66-22-20-64-18-12-49-31-6-2-4-26-28(31)25-57(42(26)62)32-8-9-34(59)51-41(32)61)35(60)10-11-50-44-52-39-27(40(53-44)55-13-15-56(16-14-55)43(48)63)24-29(45)36(38(39)47)37-30(46)5-3-7-33(37)58/h2-7,24,32,49,58H,8-23,25H2,1H3,(H2,48,63)(H,50,52,53)(H,51,59,61)
InChIKeyWDTXPPFXXTZDHZ-UHFFFAOYSA-N
XLogP3.32
TPSA234.12 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.40
LogP ≤ 53.32
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The IUPAC name of 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide (CID 166813653) is 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The canonical SMILES for 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide is CN(CCOCCOCCOCCNc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O)C(=O)CCNc1nc(N2CCN(C(N)=O)CC2)c2cc(Cl)c(-c3c(O)cccc3F)c(F)c2n1.
What is the InChIKey of 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
The InChIKey is WDTXPPFXXTZDHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H51ClF2N10O9/c1-54(17-19-65-21-23-66-22-20-64-18-12-49-31-6-2-4-26-28(31)25-57(42(26)62)32-8-9-34(59)51-41(32)61)35(60)10-11-50-44-52-39-27(40(53-44)55-13-15-56(16-14-55)43(48)63)24-29(45)36(38(39)47)37-30(46)5-3-7-33(37)58/h2-7,24,32,49,58H,8-23,25H2,1H3,(H2,48,63)(H,50,52,53)(H,51,59,61).
What are the key properties of 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide?
4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide has a molecular weight of 937.40 g/mol, XLogP of 3.32, 20 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-chloro-2-[[3-[2-[2-[2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]amino]ethoxy]ethoxy]ethoxy]ethyl-methylamino]-3-oxopropyl]amino]-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazine-1-carboxamide is sourced from PubChem (CID 166813653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).