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

C23H20F2N6O4 — CID 71678017

IUPAC1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C23H20F2N6O4/c1-34-29-11-16-19(26)27-12-28-20(16)35-18-7-6-15(10-17(18)25)31-22(33)23(8-9-23)21(32)30-14-4-2-13(24)3-5-14/h2-7,10-12H,8-9H2,1H3,(H,30,32)(H,31,33)(H2,26,27,28)/b29-11+
InChIKeyXXBBUXMASYVMBJ-VPUKRXIYSA-N
MW482.45 g/mol
LogP3.47
Rot. Bonds8

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

1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 71678017) has the molecular formula C23H20F2N6O4 and a molecular weight of 482.45 g/mol. Its IUPAC name is 1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID71678017
Molecular FormulaC23H20F2N6O4
Molecular Weight482.45 g/mol
Exact Mass482.15
IUPAC Name1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C23H20F2N6O4/c1-34-29-11-16-19(26)27-12-28-20(16)35-18-7-6-15(10-17(18)25)31-22(33)23(8-9-23)21(32)30-14-4-2-13(24)3-5-14/h2-7,10-12H,8-9H2,1H3,(H,30,32)(H,31,33)(H2,26,27,28)/b29-11+
InChIKeyXXBBUXMASYVMBJ-VPUKRXIYSA-N
XLogP3.47
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.45
LogP ≤ 53.47
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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Related Compounds

1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 127050917
1-[4-[6-amino-5-(methoxyiminomethyl)pyrimidin-4-yl]oxy-3-chlorophenyl]-3-methylurea
CID 75037567
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
1-N'-[3-fluoro-4-[6-methoxy-7-(methylamino)quinolin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 130443881
1-N'-[4-[(5-carbamoyl-3-methyl-2,3-dihydro-1H-pyrazolo[3,4-b]pyridin-4-yl)oxy]-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 143536502
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-[6-[3-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 90644964
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
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-[4-(6,7-dimethoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 139367604
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-(6-methoxy-7-propan-2-yloxyquinolin-4-yl)oxyphenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
CID 167060433

Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]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)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 71678017) is 1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]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)-methoxyiminomethyl]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)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is CO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F.
What is the InChIKey of 1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is XXBBUXMASYVMBJ-VPUKRXIYSA-N. The full InChI is InChI=1S/C23H20F2N6O4/c1-34-29-11-16-19(26)27-12-28-20(16)35-18-7-6-15(10-17(18)25)31-22(33)23(8-9-23)21(32)30-14-4-2-13(24)3-5-14/h2-7,10-12H,8-9H2,1H3,(H,30,32)(H,31,33)(H2,26,27,28)/b29-11+.
What are the key properties of 1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[6-amino-5-[(E)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 482.45 g/mol, XLogP of 3.47, 8 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)-methoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 71678017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).