1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

C28H21FN4O4 — CID 85469846

IUPAC1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ncnc5c4oc4ccccc45)c(F)c3)CC2)cc1
InChIInChI=1S/C28H21FN4O4/c1-16-6-8-17(9-7-16)32-26(34)28(12-13-28)27(35)33-18-10-11-22(20(29)14-18)37-25-24-23(30-15-31-25)19-4-2-3-5-21(19)36-24/h2-11,14-15H,12-13H2,1H3,(H,32,34)(H,33,35)
InChIKeyCIEBWBWQWAGZES-UHFFFAOYSA-N
MW496.50 g/mol
LogP5.97
Rot. Bonds6

About 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 85469846) has the molecular formula C28H21FN4O4 and a molecular weight of 496.50 g/mol. Its IUPAC name is 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
PubChem CID85469846
Molecular FormulaC28H21FN4O4
Molecular Weight496.50 g/mol
Exact Mass496.15
IUPAC Name1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
SMILESCc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ncnc5c4oc4ccccc45)c(F)c3)CC2)cc1
InChIInChI=1S/C28H21FN4O4/c1-16-6-8-17(9-7-16)32-26(34)28(12-13-28)27(35)33-18-10-11-22(20(29)14-18)37-25-24-23(30-15-31-25)19-4-2-3-5-21(19)36-24/h2-11,14-15H,12-13H2,1H3,(H,32,34)(H,33,35)
InChIKeyCIEBWBWQWAGZES-UHFFFAOYSA-N
XLogP5.97
TPSA106.35 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.50
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-N'-[4-[(7,8-dimethoxy-[1]benzofuro[3,2-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 85469786
1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-1-N-phenylcyclopropane-1,1-dicarboxamide
CID 142413610
1-N'-[3-fluoro-4-[7-methoxy-6-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 130443839
1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 71678017
1-N'-[3-fluoro-4-[7-hydroxy-6-methoxy-2-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 167073336
1-N'-[3-fluoro-4-[[7-(3-fluoro-4-phosphanylphenyl)-1,6-naphthyridin-4-yl]oxy]phenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 155276575
1-N-(4-chlorophenyl)-1-N'-[3-fluoro-4-[[5-(2-methoxyethoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]cyclopropane-1,1-dicarboxamide
CID 142413631
(2S)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(2-methoxy-5-methylphenyl)propanamide
CID 9385083
1-N'-(3-chloro-4-fluorophenyl)-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108980871
1-acetyl-N-(3-fluoro-4-methoxyphenyl)cyclopropane-1-carboxamide
CID 123914370
1-N'-[4-[(8,9-dimethoxy-11H-pyrimido[4,5-b][1,4]benzodiazepin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 72699437
4-(3-fluorophenoxy)-[1]benzofuro[3,2-d]pyrimidine
CID 22586504

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide (CID 85469846) is 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is Cc1ccc(NC(=O)C2(C(=O)Nc3ccc(Oc4ncnc5c4oc4ccccc45)c(F)c3)CC2)cc1.
What is the InChIKey of 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CIEBWBWQWAGZES-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN4O4/c1-16-6-8-17(9-7-16)32-26(34)28(12-13-28)27(35)33-18-10-11-22(20(29)14-18)37-25-24-23(30-15-31-25)19-4-2-3-5-21(19)36-24/h2-11,14-15H,12-13H2,1H3,(H,32,34)(H,33,35).
What are the key properties of 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 496.50 g/mol, XLogP of 5.97, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-([1]benzofuro[3,2-d]pyrimidin-4-yloxy)-3-fluorophenyl]-1-N-(4-methylphenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 85469846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).