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8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine

C27H22N6O — CID 122689021

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NCc4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C27H22N6O/c1-17-16-34-26-4-3-19(8-23(17)26)24-9-22(10-25-27(24)30-6-5-29-25)31-12-18-7-20(13-28-11-18)21-14-32-33(2)15-21/h3-11,13-16,31H,12H2,1-2H3
InChIKeyNOOIZSFYSXTWPP-UHFFFAOYSA-N
MW446.51 g/mol
LogP5.76
Rot. Bonds5

About 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine

8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine (PubChem CID 122689021) has the molecular formula C27H22N6O and a molecular weight of 446.51 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine
PubChem CID122689021
Molecular FormulaC27H22N6O
Molecular Weight446.51 g/mol
Exact Mass446.19
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(NCc4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C27H22N6O/c1-17-16-34-26-4-3-19(8-23(17)26)24-9-22(10-25-27(24)30-6-5-29-25)31-12-18-7-20(13-28-11-18)21-14-32-33(2)15-21/h3-11,13-16,31H,12H2,1-2H3
InChIKeyNOOIZSFYSXTWPP-UHFFFAOYSA-N
XLogP5.76
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.51
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine (CID 122689021) is 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine is Cc1coc2ccc(-c3cc(NCc4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine?
The InChIKey is NOOIZSFYSXTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O/c1-17-16-34-26-4-3-19(8-23(17)26)24-9-22(10-25-27(24)30-6-5-29-25)31-12-18-7-20(13-28-11-18)21-14-32-33(2)15-21/h3-11,13-16,31H,12H2,1-2H3.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine has a molecular weight of 446.51 g/mol, XLogP of 5.76, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzofuran-5-yl)-N-[[5-(1-methylpyrazol-4-yl)-3-pyridinyl]methyl]quinoxalin-6-amine is sourced from PubChem (CID 122689021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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