1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C23H22FN5O4 — CID 165176719

IUPAC1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Nc2nccc(N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C23H22FN5O4/c1-32-17-8-5-15(13-18(17)33-2)27-22-26-12-9-19(28-22)29(16-6-3-14(24)4-7-16)21(31)23(10-11-23)20(25)30/h3-9,12-13H,10-11H2,1-2H3,(H2,25,30)(H,26,27,28)
InChIKeyBHIVHLUUQZRSOG-UHFFFAOYSA-N
MW451.46 g/mol
LogP3.31
Rot. Bonds8

About 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 165176719) has the molecular formula C23H22FN5O4 and a molecular weight of 451.46 g/mol. Its IUPAC name is 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID165176719
Molecular FormulaC23H22FN5O4
Molecular Weight451.46 g/mol
Exact Mass451.17
IUPAC Name1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1ccc(Nc2nccc(N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)n2)cc1OC
InChIInChI=1S/C23H22FN5O4/c1-32-17-8-5-15(13-18(17)33-2)27-22-26-12-9-19(28-22)29(16-6-3-14(24)4-7-16)21(31)23(10-11-23)20(25)30/h3-9,12-13H,10-11H2,1-2H3,(H2,25,30)(H,26,27,28)
InChIKeyBHIVHLUUQZRSOG-UHFFFAOYSA-N
XLogP3.31
TPSA119.67 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.46
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-N'-(4-fluorophenyl)-1-N'-[2-(4-sulfamoylanilino)pyrimidin-4-yl]cyclopropane-1,1-dicarboxamide
CID 165176697
1-N'-(2-chloropyrimidin-4-yl)-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 165176689
4-[4-(N-(1-carbamoylcyclopropanecarbonyl)-4-fluoroanilino)-2-fluorophenoxy]-2-[3-(sulfinatoamino)anilino]pyrimidine
CID 175340194
1-N'-[5-chloro-6-(6,7-dimethoxyquinolin-4-yl)oxy-3-pyridinyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 66678729
1-N'-[4-(6,7-dimethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide;pentanedioic acid
CID 175547685
1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162532588
1-N'-[3-fluoro-4-[6-methoxy-7-(5-sulfanylpentoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162532592
1-N'-[3-fluoro-4-[6-methoxy-7-(6-sulfanylhexoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162532594
1-N'-[4-[6-(ethylsulfamoyl)-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 176719484
1-N'-[3-fluoro-4-[(2-oxo-1,3-dihydropyrrolo[2,3-b]pyridin-4-yl)oxy]phenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 72948006
1-N'-[3-fluoro-4-(6-methoxy-7-phenylmethoxyquinolin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 170901391
1-N'-[3-fluoro-4-[6-[3-[[2-(hydroxyamino)-2-oxoethyl]amino]propoxy]-7-methoxyquinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90315395

Frequently Asked Questions

What is the IUPAC name of 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 165176719) is 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1ccc(Nc2nccc(N(C(=O)C3(C(N)=O)CC3)c3ccc(F)cc3)n2)cc1OC.
What is the InChIKey of 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is BHIVHLUUQZRSOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O4/c1-32-17-8-5-15(13-18(17)33-2)27-22-26-12-9-19(28-22)29(16-6-3-14(24)4-7-16)21(31)23(10-11-23)20(25)30/h3-9,12-13H,10-11H2,1-2H3,(H2,25,30)(H,26,27,28).
What are the key properties of 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 451.46 g/mol, XLogP of 3.31, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[2-(3,4-dimethoxyanilino)pyrimidin-4-yl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 165176719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).