1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C25H20F2N6O4 — CID 127050917

IUPAC1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC#CCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C25H20F2N6O4/c1-2-11-36-31-13-18-21(28)29-14-30-22(18)37-20-8-7-17(12-19(20)27)33-24(35)25(9-10-25)23(34)32-16-5-3-15(26)4-6-16/h1,3-8,12-14H,9-11H2,(H,32,34)(H,33,35)(H2,28,29,30)/b31-13+
InChIKeyACBIGJBFMGOJOU-IURWMYGYSA-N
MW506.47 g/mol
LogP3.47
Rot. Bonds9

About 1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 127050917) has the molecular formula C25H20F2N6O4 and a molecular weight of 506.47 g/mol. Its IUPAC name is 1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID127050917
Molecular FormulaC25H20F2N6O4
Molecular Weight506.47 g/mol
Exact Mass506.15
IUPAC Name1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESC#CCO/N=C/c1c(N)ncnc1Oc1ccc(NC(=O)C2(C(=O)Nc3ccc(F)cc3)CC2)cc1F
InChIInChI=1S/C25H20F2N6O4/c1-2-11-36-31-13-18-21(28)29-14-30-22(18)37-20-8-7-17(12-19(20)27)33-24(35)25(9-10-25)23(34)32-16-5-3-15(26)4-6-16/h1,3-8,12-14H,9-11H2,(H,32,34)(H,33,35)(H2,28,29,30)/b31-13+
InChIKeyACBIGJBFMGOJOU-IURWMYGYSA-N
XLogP3.47
TPSA140.82 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.47
LogP ≤ 53.47
H-Bond Donors ≤ 53
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]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)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 127050917) is 1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]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)-prop-2-ynoxyiminomethyl]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)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is C#CCO/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)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is ACBIGJBFMGOJOU-IURWMYGYSA-N. The full InChI is InChI=1S/C25H20F2N6O4/c1-2-11-36-31-13-18-21(28)29-14-30-22(18)37-20-8-7-17(12-19(20)27)33-24(35)25(9-10-25)23(34)32-16-5-3-15(26)4-6-16/h1,3-8,12-14H,9-11H2,(H,32,34)(H,33,35)(H2,28,29,30)/b31-13+.
What are the key properties of 1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N'-[4-[6-amino-5-[(E)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 506.47 g/mol, XLogP of 3.47, 9 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)-prop-2-ynoxyiminomethyl]pyrimidin-4-yl]oxy-3-fluorophenyl]-1-N-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 127050917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).