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

C27H21F2N5O3 — CID 90644957

IUPAC1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C27H21F2N5O3/c28-17-6-8-19(9-7-17)31-24(35)27(13-14-27)25(36)32-20-10-11-22(21(29)16-20)37-23-12-15-30-26(34-23)33-18-4-2-1-3-5-18/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyCJBKFPLLMZVIPU-UHFFFAOYSA-N
MW501.49 g/mol
LogP5.65
Rot. Bonds8

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

1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 90644957) has the molecular formula C27H21F2N5O3 and a molecular weight of 501.49 g/mol. Its IUPAC name is 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID90644957
Molecular FormulaC27H21F2N5O3
Molecular Weight501.49 g/mol
Exact Mass501.16
IUPAC Name1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESO=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1
InChIInChI=1S/C27H21F2N5O3/c28-17-6-8-19(9-7-17)31-24(35)27(13-14-27)25(36)32-20-10-11-22(21(29)16-20)37-23-12-15-30-26(34-23)33-18-4-2-1-3-5-18/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,30,33,34)
InChIKeyCJBKFPLLMZVIPU-UHFFFAOYSA-N
XLogP5.65
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.49
LogP ≤ 55.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 90644957) is 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is O=C(Nc1ccc(F)cc1)C1(C(=O)Nc2ccc(Oc3ccnc(Nc4ccccc4)n3)c(F)c2)CC1.
What is the InChIKey of 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is CJBKFPLLMZVIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21F2N5O3/c28-17-6-8-19(9-7-17)31-24(35)27(13-14-27)25(36)32-20-10-11-22(21(29)16-20)37-23-12-15-30-26(34-23)33-18-4-2-1-3-5-18/h1-12,15-16H,13-14H2,(H,31,35)(H,32,36)(H,30,33,34).
What are the key properties of 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 501.49 g/mol, XLogP of 5.65, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-(2-anilinopyrimidin-4-yl)oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 90644957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).