1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide

C35H39F2N5O5 — CID 66669369

IUPAC1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
SMILESCCN(CC)CCCOc1cc2ncnc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4(C)C)c4ccc(F)cc4)cc3F)c2cc1OC
InChIInChI=1S/C35H39F2N5O5/c1-6-41(7-2)15-8-16-46-30-19-27-25(18-29(30)45-5)31(40-21-39-27)47-28-14-13-24(17-26(28)37)42(23-11-9-22(36)10-12-23)33(44)35(32(38)43)20-34(35,3)4/h9-14,17-19,21H,6-8,15-16,20H2,1-5H3,(H2,38,43)
InChIKeyDLNHWPKLVVNQCG-UHFFFAOYSA-N
MW647.72 g/mol
LogP6.39
Rot. Bonds14

About 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide

1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide (PubChem CID 66669369) has the molecular formula C35H39F2N5O5 and a molecular weight of 647.72 g/mol. Its IUPAC name is 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
PubChem CID66669369
Molecular FormulaC35H39F2N5O5
Molecular Weight647.72 g/mol
Exact Mass647.29
IUPAC Name1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide
SMILESCCN(CC)CCCOc1cc2ncnc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4(C)C)c4ccc(F)cc4)cc3F)c2cc1OC
InChIInChI=1S/C35H39F2N5O5/c1-6-41(7-2)15-8-16-46-30-19-27-25(18-29(30)45-5)31(40-21-39-27)47-28-14-13-24(17-26(28)37)42(23-11-9-22(36)10-12-23)33(44)35(32(38)43)20-34(35,3)4/h9-14,17-19,21H,6-8,15-16,20H2,1-5H3,(H2,38,43)
InChIKeyDLNHWPKLVVNQCG-UHFFFAOYSA-N
XLogP6.39
TPSA120.11 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.72
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide with MolForge

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Related Compounds

1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 66669372
1-N'-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)cyclobutane-1,1-dicarboxamide
CID 66669367
1-N'-[3-fluoro-4-[6-methoxy-7-[3-[methyl(3-sulfanylpropyl)amino]propoxy]quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162532584
1-N'-[3-fluoro-4-[6-methoxy-7-(4-sulfanylbutoxy)quinolin-4-yl]oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 162532588
dipotassium;2-chloro-N,N-diethylethanamine;1-[1-[2-[4-[7-[2-(diethylamino)ethoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]acetyl]-2,2-dimethylcyclopropyl]-2-(4-fluorophenyl)ethanone;1-[1-[2-[3-fluoro-4-(7-hydroxy-6-methoxyquinazolin-4-yl)oxyphenyl]acetyl]-2,2-dimethylcyclopropyl]-2-(4-fluorophenyl)ethanone;hydride;oxido formate;hydrochloride
CID 159308194
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'-[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
1-N'-[4-[6-[3-(diethylamino)propoxy]-7-methoxyquinolin-4-yl]oxy-3-fluorophenyl]-2-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 123473274
1-N'-[4-[7-[5-(diethylamino)pentyl]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90048401
1-N'-[3-fluoro-4-[7-[3-(1-hydroxycyclopropyl)propoxy]-6-methoxyquinolin-4-yl]oxyphenyl]-1-N'-phenylcyclopropane-1,1-dicarboxamide
CID 68636414

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide (CID 66669369) is 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide is CCN(CC)CCCOc1cc2ncnc(Oc3ccc(N(C(=O)C4(C(N)=O)CC4(C)C)c4ccc(F)cc4)cc3F)c2cc1OC.
What is the InChIKey of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?
The InChIKey is DLNHWPKLVVNQCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39F2N5O5/c1-6-41(7-2)15-8-16-46-30-19-27-25(18-29(30)45-5)31(40-21-39-27)47-28-14-13-24(17-26(28)37)42(23-11-9-22(36)10-12-23)33(44)35(32(38)43)20-34(35,3)4/h9-14,17-19,21H,6-8,15-16,20H2,1-5H3,(H2,38,43).
What are the key properties of 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide?
1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide has a molecular weight of 647.72 g/mol, XLogP of 6.39, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[7-[3-(diethylamino)propoxy]-6-methoxyquinazolin-4-yl]oxy-3-fluorophenyl]-1-N'-(4-fluorophenyl)-2,2-dimethylcyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 66669369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).