6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

C26H19F3N6O2 — CID 25157906

IUPAC6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H19F3N6O2/c1-15-12-35(14-33-15)19-9-17(26(27,28)29)8-18(10-19)34-25(36)22-4-2-3-16-7-20(5-6-21(16)22)37-24-11-23(30)31-13-32-24/h2-14H,1H3,(H,34,36)(H2,30,31,32)
InChIKeyXPCKXJXAQPFJBT-UHFFFAOYSA-N
MW504.47 g/mol
LogP5.77
Rot. Bonds5

About 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide

6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (PubChem CID 25157906) has the molecular formula C26H19F3N6O2 and a molecular weight of 504.47 g/mol. Its IUPAC name is 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
PubChem CID25157906
Molecular FormulaC26H19F3N6O2
Molecular Weight504.47 g/mol
Exact Mass504.15
IUPAC Name6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide
SMILESCc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc(C(F)(F)F)c2)cn1
InChIInChI=1S/C26H19F3N6O2/c1-15-12-35(14-33-15)19-9-17(26(27,28)29)8-18(10-19)34-25(36)22-4-2-3-16-7-20(5-6-21(16)22)37-24-11-23(30)31-13-32-24/h2-14H,1H3,(H,34,36)(H2,30,31,32)
InChIKeyXPCKXJXAQPFJBT-UHFFFAOYSA-N
XLogP5.77
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.47
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide (CID 25157906) is 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is Cc1cn(-c2cc(NC(=O)c3cccc4cc(Oc5cc(N)ncn5)ccc34)cc(C(F)(F)F)c2)cn1.
What is the InChIKey of 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
The InChIKey is XPCKXJXAQPFJBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19F3N6O2/c1-15-12-35(14-33-15)19-9-17(26(27,28)29)8-18(10-19)34-25(36)22-4-2-3-16-7-20(5-6-21(16)22)37-24-11-23(30)31-13-32-24/h2-14H,1H3,(H,34,36)(H2,30,31,32).
What are the key properties of 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide?
6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide has a molecular weight of 504.47 g/mol, XLogP of 5.77, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(6-aminopyrimidin-4-yl)oxy-N-[3-(4-methylimidazol-1-yl)-5-(trifluoromethyl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 25157906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).