1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea

C58H51F3N12O9 — CID 91573934

IUPAC1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCCOC(C)(C)c1cc(NC(=O)N(c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cc(C(F)(F)F)n(-c3ccccc3)n2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C58H51F3N12O9/c1-8-80-57(2,3)49-31-52(71(68-49)36-19-13-10-14-20-36)67-56(75)73(38-22-16-24-40(26-38)82-54-42-28-46(77-5)48(79-7)30-44(42)63-34-65-54)72(55(74)66-51-32-50(58(59,60)61)70(69-51)35-17-11-9-12-18-35)37-21-15-23-39(25-37)81-53-41-27-45(76-4)47(78-6)29-43(41)62-33-64-53/h9-34H,8H2,1-7H3,(H,67,75)(H,66,69,74)
InChIKeyMDLAUGGUVYMCTH-UHFFFAOYSA-N
MW1117.11 g/mol
LogP12.55
Rot. Bonds17

About 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea

1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea (PubChem CID 91573934) has the molecular formula C58H51F3N12O9 and a molecular weight of 1117.11 g/mol. Its IUPAC name is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea.

Molecular Properties

Compound Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea
PubChem CID91573934
Molecular FormulaC58H51F3N12O9
Molecular Weight1117.11 g/mol
Exact Mass1116.39
IUPAC Name1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea
SMILESCCOC(C)(C)c1cc(NC(=O)N(c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cc(C(F)(F)F)n(-c3ccccc3)n2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1
InChIInChI=1S/C58H51F3N12O9/c1-8-80-57(2,3)49-31-52(71(68-49)36-19-13-10-14-20-36)67-56(75)73(38-22-16-24-40(26-38)82-54-42-28-46(77-5)48(79-7)30-44(42)63-34-65-54)72(55(74)66-51-32-50(58(59,60)61)70(69-51)35-17-11-9-12-18-35)37-21-15-23-39(25-37)81-53-41-27-45(76-4)47(78-6)29-43(41)62-33-64-53/h9-34H,8H2,1-7H3,(H,67,75)(H,66,69,74)
InChIKeyMDLAUGGUVYMCTH-UHFFFAOYSA-N
XLogP12.55
TPSA216.49 Ų
H-Bond Donors2
H-Bond Acceptors17
Rotatable Bonds17
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001117.11
LogP ≤ 512.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea with MolForge

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Related Compounds

1-(6-(6,7-dimethoxyquinolin-4-yloxy)-1-methyl-1H-indazol-3-yl)-3-(4-methoxyphenyl)urea
CID 11225774
N-(3-methoxyphenyl)-2-[4-[6-methoxy-7-(2-pyrrolidin-1-ylethoxy)quinazolin-4-yl]oxypyrazol-1-yl]acetamide
CID 57399984
4-[6-Methoxy-7-(2-tetrazol-1-yl-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid (4-isopropoxy-phenyl)-amide
CID 10186893
4-[6-Methoxy-7-(2-tetrazol-2-yl-ethoxy)-quinazolin-4-yl]-piperazine-1-carboxylic acid (4-isopropoxy-phenyl)-amide
CID 10302121
1-(6-(6,7-dimethoxyquinolin-4-yloxy)-1-methyl-1H-indazol-3-yl)-3-phenylurea
CID 11340353
US9730937, Example 357
CID 44243085
US9730937, Example 158
CID 56953629
1-(3-tert-butyl-1-isopropyl-1H-pyrazol-5-yl)-3-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 56954221
1-(3-tert-butyl-1-isobutyl-1H-pyrazol-5-yl)-3-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 56954222
1-(3-tert-butyl-1-cyclohexyl-1H-pyrazol-5-yl)-3-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)urea
CID 56954223
US9730937, Example 153
CID 56954224
1-(3-(6,7-dimethoxyquinazolin-4-yloxy)phenyl)-3-(1-phenyl-3-(1,1,1-trifluoro-2-methylpropan-2-yl)-1H-pyrazol-5-yl)urea
CID 56954225

Frequently Asked Questions

What is the IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The IUPAC name of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea (CID 91573934) is 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea.
What is the SMILES notation for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The canonical SMILES for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea is CCOC(C)(C)c1cc(NC(=O)N(c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)N(C(=O)Nc2cc(C(F)(F)F)n(-c3ccccc3)n2)c2cccc(Oc3ncnc4cc(OC)c(OC)cc34)c2)n(-c2ccccc2)n1.
What is the InChIKey of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
The InChIKey is MDLAUGGUVYMCTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H51F3N12O9/c1-8-80-57(2,3)49-31-52(71(68-49)36-19-13-10-14-20-36)67-56(75)73(38-22-16-24-40(26-38)82-54-42-28-46(77-5)48(79-7)30-44(42)63-34-65-54)72(55(74)66-51-32-50(58(59,60)61)70(69-51)35-17-11-9-12-18-35)37-21-15-23-39(25-37)81-53-41-27-45(76-4)47(78-6)29-43(41)62-33-64-53/h9-34H,8H2,1-7H3,(H,67,75)(H,66,69,74).
What are the key properties of 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea?
1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea has a molecular weight of 1117.11 g/mol, XLogP of 12.55, 17 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(6,7-dimethoxyquinazolin-4-yl)oxy-N-[[3-(2-ethoxypropan-2-yl)-1-phenylpyrazol-5-yl]carbamoyl]anilino]-1-[3-(6,7-dimethoxyquinazolin-4-yl)oxyphenyl]-3-[1-phenyl-5-(trifluoromethyl)pyrazol-3-yl]urea is sourced from PubChem (CID 91573934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).