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

C25H22N8O — CID 134497770

IUPAC8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
InChIInChI=1S/C25H22N8O/c1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h4-14,24,30H,1-3H3/t24-/m0/s1
InChIKeyFRMBZXPQJOYLID-DEOSSOPVSA-N
MW450.51 g/mol
LogP4.41
Rot. Bonds5

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

8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (PubChem CID 134497770) has the molecular formula C25H22N8O and a molecular weight of 450.51 g/mol. Its IUPAC name is 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.

Molecular Properties

Compound Name8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
PubChem CID134497770
Molecular FormulaC25H22N8O
Molecular Weight450.51 g/mol
Exact Mass450.19
IUPAC Name8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine
SMILESCc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12
InChIInChI=1S/C25H22N8O/c1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h4-14,24,30H,1-3H3/t24-/m0/s1
InChIKeyFRMBZXPQJOYLID-DEOSSOPVSA-N
XLogP4.41
TPSA99.48 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The IUPAC name of 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine (CID 134497770) is 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine.
What is the SMILES notation for 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The canonical SMILES for 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is Cc1coc2ccc(-c3cc(N[C@@H](c4cnn(C)c4)c4cnnn4C)cc4nccnc34)cc12.
What is the InChIKey of 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
The InChIKey is FRMBZXPQJOYLID-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H22N8O/c1-15-14-34-23-5-4-16(8-19(15)23)20-9-18(10-21-25(20)27-7-6-26-21)30-24(17-11-29-32(2)13-17)22-12-28-31-33(22)3/h4-14,24,30H,1-3H3/t24-/m0/s1.
What are the key properties of 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine?
8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine has a molecular weight of 450.51 g/mol, XLogP of 4.41, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-methyl-1-benzofuran-5-yl)-N-[(S)-(1-methylpyrazol-4-yl)-(3-methyltriazol-4-yl)methyl]quinoxalin-6-amine is sourced from PubChem (CID 134497770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).