4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide

C22H17N7O — CID 71765222

IUPAC4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)cccc2c1N
InChIInChI=1S/C22H17N7O/c23-18-15-8-4-7-14(19(15)28-29-20(18)21(24)30)12-9-10-16-17(11-12)27-22(26-16)25-13-5-2-1-3-6-13/h1-11H,(H2,23,28)(H2,24,30)(H2,25,26,27)
InChIKeyANGKBIVWXZRKNG-UHFFFAOYSA-N
MW395.43 g/mol
LogP3.60
Rot. Bonds4

About 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide

4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide (PubChem CID 71765222) has the molecular formula C22H17N7O and a molecular weight of 395.43 g/mol. Its IUPAC name is 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide.

Molecular Properties

Compound Name4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide
PubChem CID71765222
Molecular FormulaC22H17N7O
Molecular Weight395.43 g/mol
Exact Mass395.15
IUPAC Name4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide
SMILESNC(=O)c1nnc2c(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)cccc2c1N
InChIInChI=1S/C22H17N7O/c23-18-15-8-4-7-14(19(15)28-29-20(18)21(24)30)12-9-10-16-17(11-12)27-22(26-16)25-13-5-2-1-3-6-13/h1-11H,(H2,23,28)(H2,24,30)(H2,25,26,27)
InChIKeyANGKBIVWXZRKNG-UHFFFAOYSA-N
XLogP3.60
TPSA135.60 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.43
LogP ≤ 53.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide?
The IUPAC name of 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide (CID 71765222) is 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide.
What is the SMILES notation for 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide?
The canonical SMILES for 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide is NC(=O)c1nnc2c(-c3ccc4nc(Nc5ccccc5)[nH]c4c3)cccc2c1N.
What is the InChIKey of 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide?
The InChIKey is ANGKBIVWXZRKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7O/c23-18-15-8-4-7-14(19(15)28-29-20(18)21(24)30)12-9-10-16-17(11-12)27-22(26-16)25-13-5-2-1-3-6-13/h1-11H,(H2,23,28)(H2,24,30)(H2,25,26,27).
What are the key properties of 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide?
4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide has a molecular weight of 395.43 g/mol, XLogP of 3.60, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-8-(2-anilino-3H-benzimidazol-5-yl)cinnoline-3-carboxamide is sourced from PubChem (CID 71765222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).