1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

C26H19FN6O4 — CID 139366943

IUPAC1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1C#N
InChIInChI=1S/C26H19FN6O4/c1-36-21-12-19-22(33-20(21)13-28)23(30-14-29-19)37-18-8-6-17(7-9-18)32-25(35)26(10-11-26)24(34)31-16-4-2-15(27)3-5-16/h2-9,12,14H,10-11H2,1H3,(H,31,34)(H,32,35)
InChIKeyQLICCXIUWDZMJX-UHFFFAOYSA-N
MW498.47 g/mol
LogP4.19
Rot. Bonds7

About 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide

1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (PubChem CID 139366943) has the molecular formula C26H19FN6O4 and a molecular weight of 498.47 g/mol. Its IUPAC name is 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.

Molecular Properties

Compound Name1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
PubChem CID139366943
Molecular FormulaC26H19FN6O4
Molecular Weight498.47 g/mol
Exact Mass498.15
IUPAC Name1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide
SMILESCOc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1C#N
InChIInChI=1S/C26H19FN6O4/c1-36-21-12-19-22(33-20(21)13-28)23(30-14-29-19)37-18-8-6-17(7-9-18)32-25(35)26(10-11-26)24(34)31-16-4-2-15(27)3-5-16/h2-9,12,14H,10-11H2,1H3,(H,31,34)(H,32,35)
InChIKeyQLICCXIUWDZMJX-UHFFFAOYSA-N
XLogP4.19
TPSA139.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.47
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The IUPAC name of 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide (CID 139366943) is 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide.
What is the SMILES notation for 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The canonical SMILES for 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is COc1cc2ncnc(Oc3ccc(NC(=O)C4(C(=O)Nc5ccc(F)cc5)CC4)cc3)c2nc1C#N.
What is the InChIKey of 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
The InChIKey is QLICCXIUWDZMJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19FN6O4/c1-36-21-12-19-22(33-20(21)13-28)23(30-14-29-19)37-18-8-6-17(7-9-18)32-25(35)26(10-11-26)24(34)31-16-4-2-15(27)3-5-16/h2-9,12,14H,10-11H2,1H3,(H,31,34)(H,32,35).
What are the key properties of 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide?
1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide has a molecular weight of 498.47 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[4-(6-cyano-7-methoxypyrido[3,2-d]pyrimidin-4-yl)oxyphenyl]-1-N'-(4-fluorophenyl)cyclopropane-1,1-dicarboxamide is sourced from PubChem (CID 139366943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).