bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate

C93H81Cl3F3N12O22PS3 — CID 87501261

IUPACbis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate
SMILESCS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)(OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C93H81Cl3F3N12O22PS3/c1-135(116,117)34-31-109(46-70-19-28-82(131-70)61-13-22-79-73(40-61)88(103-52-100-79)106-67-16-25-85(76(94)43-67)122-49-58-7-4-10-64(97)37-58)91(112)125-55-128-134(115,129-56-126-92(113)110(32-35-136(2,118)119)47-71-20-29-83(132-71)62-14-23-80-74(41-62)89(104-53-101-80)107-68-17-26-86(77(95)44-68)123-50-59-8-5-11-65(98)38-59)130-57-127-93(114)111(33-36-137(3,120)121)48-72-21-30-84(133-72)63-15-24-81-75(42-63)90(105-54-102-81)108-69-18-27-87(78(96)45-69)124-51-60-9-6-12-66(99)39-60/h4-30,37-45,52-54H,31-36,46-51,55-57H2,1-3H3,(H,100,103,106)(H,101,104,107)(H,102,105,108)
InChIKeyURBRMKYQQSXATF-UHFFFAOYSA-N
MW2009.26 g/mol
LogP20.02
Rot. Bonds42

About bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate

bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate (PubChem CID 87501261) has the molecular formula C93H81Cl3F3N12O22PS3 and a molecular weight of 2009.26 g/mol. Its IUPAC name is bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate.

Molecular Properties

Compound Namebis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate
PubChem CID87501261
Molecular FormulaC93H81Cl3F3N12O22PS3
Molecular Weight2009.26 g/mol
Exact Mass2006.35
IUPAC Namebis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate
SMILESCS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)(OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1
InChIInChI=1S/C93H81Cl3F3N12O22PS3/c1-135(116,117)34-31-109(46-70-19-28-82(131-70)61-13-22-79-73(40-61)88(103-52-100-79)106-67-16-25-85(76(94)43-67)122-49-58-7-4-10-64(97)37-58)91(112)125-55-128-134(115,129-56-126-92(113)110(32-35-136(2,118)119)47-71-20-29-83(132-71)62-14-23-80-74(41-62)89(104-53-101-80)107-68-17-26-86(77(95)44-68)123-50-59-8-5-11-65(98)38-59)130-57-127-93(114)111(33-36-137(3,120)121)48-72-21-30-84(133-72)63-15-24-81-75(42-63)90(105-54-102-81)108-69-18-27-87(78(96)45-69)124-51-60-9-6-12-66(99)39-60/h4-30,37-45,52-54H,31-36,46-51,55-57H2,1-3H3,(H,100,103,106)(H,101,104,107)(H,102,105,108)
InChIKeyURBRMKYQQSXATF-UHFFFAOYSA-N
XLogP20.02
TPSA416.34 Ų
H-Bond Donors3
H-Bond Acceptors31
Rotatable Bonds42
Heavy Atoms137
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002009.26
LogP ≤ 520.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1031

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate?
The IUPAC name of bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate (CID 87501261) is bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate.
What is the SMILES notation for bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate?
The canonical SMILES for bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate is CS(=O)(=O)CCN(Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)C(=O)OCOP(=O)(OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1)OCOC(=O)N(CCS(C)(=O)=O)Cc1ccc(-c2ccc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3c2)o1.
What is the InChIKey of bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate?
The InChIKey is URBRMKYQQSXATF-UHFFFAOYSA-N. The full InChI is InChI=1S/C93H81Cl3F3N12O22PS3/c1-135(116,117)34-31-109(46-70-19-28-82(131-70)61-13-22-79-73(40-61)88(103-52-100-79)106-67-16-25-85(76(94)43-67)122-49-58-7-4-10-64(97)37-58)91(112)125-55-128-134(115,129-56-126-92(113)110(32-35-136(2,118)119)47-71-20-29-83(132-71)62-14-23-80-74(41-62)89(104-53-101-80)107-68-17-26-86(77(95)44-68)123-50-59-8-5-11-65(98)38-59)130-57-127-93(114)111(33-36-137(3,120)121)48-72-21-30-84(133-72)63-15-24-81-75(42-63)90(105-54-102-81)108-69-18-27-87(78(96)45-69)124-51-60-9-6-12-66(99)39-60/h4-30,37-45,52-54H,31-36,46-51,55-57H2,1-3H3,(H,100,103,106)(H,101,104,107)(H,102,105,108).
What are the key properties of bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate?
bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate has a molecular weight of 2009.26 g/mol, XLogP of 20.02, 42 rotatable bonds, 3 hydrogen bond donors, and 31 hydrogen bond acceptors.
Where does this data come from?
All data for bis[[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl-(2-methylsulfonylethyl)carbamoyl]oxymethoxy]phosphoryloxymethyl N-[[5-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]quinazolin-6-yl]furan-2-yl]methyl]-N-(2-methylsulfonylethyl)carbamate is sourced from PubChem (CID 87501261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).