1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C29H24F2N6O4 — CID 71678353

IUPAC1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESNc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCc1ccccc1
InChIInChI=1S/C29H24F2N6O4/c30-19-6-8-20(9-7-19)36-27(38)29(12-13-29)28(39)37-21-10-11-24(23(31)14-21)41-26-22(25(32)33-17-34-26)15-35-40-16-18-4-2-1-3-5-18/h1-11,14-15,17H,12-13,16H2,(H,36,38)(H,37,39)(H2,32,33,34)/b35-15+
InChIKeyFDVQIELAFHRKET-PTEHHBOZSA-N
MW558.55 g/mol
LogP5.04
Rot. Bonds10

About 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71678353) has the molecular formula C29H24F2N6O4 and a molecular weight of 558.55 g/mol. Its IUPAC name is 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID71678353
Molecular FormulaC29H24F2N6O4
Molecular Weight558.55 g/mol
Exact Mass558.18
IUPAC Name1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESNc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCc1ccccc1
InChIInChI=1S/C29H24F2N6O4/c30-19-6-8-20(9-7-19)36-27(38)29(12-13-29)28(39)37-21-10-11-24(23(31)14-21)41-26-22(25(32)33-17-34-26)15-35-40-16-18-4-2-1-3-5-18/h1-11,14-15,17H,12-13,16H2,(H,36,38)(H,37,39)(H2,32,33,34)/b35-15+
InChIKeyFDVQIELAFHRKET-PTEHHBOZSA-N
XLogP5.04
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.55
LogP ≤ 55.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71678353) is 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is Nc1ncnc(Oc2ccc(NC(=O)C3(C(=O)Nc4ccc(F)cc4)CC3)cc2F)c1/C=N/OCc1ccccc1.
What is the InChIKey of 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is FDVQIELAFHRKET-PTEHHBOZSA-N. The full InChI is InChI=1S/C29H24F2N6O4/c30-19-6-8-20(9-7-19)36-27(38)29(12-13-29)28(39)37-21-10-11-24(23(31)14-21)41-26-22(25(32)33-17-34-26)15-35-40-16-18-4-2-1-3-5-18/h1-11,14-15,17H,12-13,16H2,(H,36,38)(H,37,39)(H2,32,33,34)/b35-15+.
What are the key properties of 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 558.55 g/mol, XLogP of 5.04, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N'-[4-[6-amino-5-[(E)-phenylmethoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71678353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).