3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

C25H18N8O2 — CID 154658154

IUPAC3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31)
InChIKeyWSDXNAQZIJTSOV-UHFFFAOYSA-N
MW462.47 g/mol
LogP3.74
Rot. Bonds5

About 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide

3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (PubChem CID 154658154) has the molecular formula C25H18N8O2 and a molecular weight of 462.47 g/mol. Its IUPAC name is 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
PubChem CID154658154
Molecular FormulaC25H18N8O2
Molecular Weight462.47 g/mol
Exact Mass462.16
IUPAC Name3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide
SMILESNc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1
InChIInChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31)
InChIKeyWSDXNAQZIJTSOV-UHFFFAOYSA-N
XLogP3.74
TPSA148.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.47
LogP ≤ 53.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The IUPAC name of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide (CID 154658154) is 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide.
What is the SMILES notation for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The canonical SMILES for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is Nc1nc(-c2ncco2)c(-c2ccc3ncccc3c2)nc1C(=O)NCc1nc2ccccc2[nH]1.
What is the InChIKey of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
The InChIKey is WSDXNAQZIJTSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18N8O2/c26-23-22(24(34)29-13-19-30-17-5-1-2-6-18(17)31-19)32-20(21(33-23)25-28-10-11-35-25)15-7-8-16-14(12-15)4-3-9-27-16/h1-12H,13H2,(H2,26,33)(H,29,34)(H,30,31).
What are the key properties of 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide?
3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide has a molecular weight of 462.47 g/mol, XLogP of 3.74, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(1H-benzimidazol-2-ylmethyl)-5-(1,3-oxazol-2-yl)-6-quinolin-6-ylpyrazine-2-carboxamide is sourced from PubChem (CID 154658154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).