2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide

C26H22N6O — CID 90655706

IUPAC2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3ccc(-c4ccc(Nc5cc(C)nc(N)n5)cc4)cc3)cc2c1
InChIInChI=1S/C26H22N6O/c1-15-12-24(32-26(29)30-15)31-21-9-6-17(7-10-21)16-2-4-18(5-3-16)23-14-20-13-19(25(27)28)8-11-22(20)33-23/h2-14H,1H3,(H3,27,28)(H3,29,30,31,32)
InChIKeyVBXPSIKNKMMYNA-UHFFFAOYSA-N
MW434.50 g/mol
LogP5.48
Rot. Bonds5

About 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide

2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide (PubChem CID 90655706) has the molecular formula C26H22N6O and a molecular weight of 434.50 g/mol. Its IUPAC name is 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide.

Molecular Properties

Compound Name2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide
PubChem CID90655706
Molecular FormulaC26H22N6O
Molecular Weight434.50 g/mol
Exact Mass434.19
IUPAC Name2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide
SMILES[H]/N=C(\N)c1ccc2oc(-c3ccc(-c4ccc(Nc5cc(C)nc(N)n5)cc4)cc3)cc2c1
InChIInChI=1S/C26H22N6O/c1-15-12-24(32-26(29)30-15)31-21-9-6-17(7-10-21)16-2-4-18(5-3-16)23-14-20-13-19(25(27)28)8-11-22(20)33-23/h2-14H,1H3,(H3,27,28)(H3,29,30,31,32)
InChIKeyVBXPSIKNKMMYNA-UHFFFAOYSA-N
XLogP5.48
TPSA126.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.50
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide?
The IUPAC name of 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide (CID 90655706) is 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide.
What is the SMILES notation for 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide?
The canonical SMILES for 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide is [H]/N=C(\N)c1ccc2oc(-c3ccc(-c4ccc(Nc5cc(C)nc(N)n5)cc4)cc3)cc2c1.
What is the InChIKey of 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide?
The InChIKey is VBXPSIKNKMMYNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O/c1-15-12-24(32-26(29)30-15)31-21-9-6-17(7-10-21)16-2-4-18(5-3-16)23-14-20-13-19(25(27)28)8-11-22(20)33-23/h2-14H,1H3,(H3,27,28)(H3,29,30,31,32).
What are the key properties of 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide?
2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide has a molecular weight of 434.50 g/mol, XLogP of 5.48, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]phenyl]-1-benzofuran-5-carboximidamide is sourced from PubChem (CID 90655706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).