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

C28H24N6O — CID 122697629

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C28H24N6O/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22/h4-16,18,33H,1-3H3/t18-/m0/s1
InChIKeyRDHZAZYVVZLMIJ-SFHVURJKSA-N
MW460.54 g/mol
LogP6.32
Rot. Bonds5

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

8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine (PubChem CID 122697629) has the molecular formula C28H24N6O and a molecular weight of 460.54 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
PubChem CID122697629
Molecular FormulaC28H24N6O
Molecular Weight460.54 g/mol
Exact Mass460.20
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12
InChIInChI=1S/C28H24N6O/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22/h4-16,18,33H,1-3H3/t18-/m0/s1
InChIKeyRDHZAZYVVZLMIJ-SFHVURJKSA-N
XLogP6.32
TPSA81.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.54
LogP ≤ 56.32
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-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine (CID 122697629) is 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine is Cc1coc2ccc(-c3cc(N[C@@H](C)c4cncc(-c5cnn(C)c5)c4)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
The InChIKey is RDHZAZYVVZLMIJ-SFHVURJKSA-N. The full InChI is InChI=1S/C28H24N6O/c1-17-16-35-27-5-4-19(9-24(17)27)25-10-23(11-26-28(25)31-7-6-30-26)33-18(2)20-8-21(13-29-12-20)22-14-32-34(3)15-22/h4-16,18,33H,1-3H3/t18-/m0/s1.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine has a molecular weight of 460.54 g/mol, XLogP of 6.32, 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-[(1S)-1-[5-(1-methylpyrazol-4-yl)-3-pyridinyl]ethyl]quinoxalin-6-amine is sourced from PubChem (CID 122697629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).