4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C23H19N7O — CID 135569941

IUPAC4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)o1
InChIInChI=1S/C23H19N7O/c1-14-11-12-19(31-14)20-16(13-29(28-20)15-7-3-2-4-8-15)21-26-22(24)27-23-25-17-9-5-6-10-18(17)30(21)23/h2-13,21H,1H3,(H3,24,25,26,27)
InChIKeyRQEHGBQOLRSJPS-UHFFFAOYSA-N
MW409.45 g/mol
LogP4.08
Rot. Bonds3

About 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 135569941) has the molecular formula C23H19N7O and a molecular weight of 409.45 g/mol. Its IUPAC name is 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID135569941
Molecular FormulaC23H19N7O
Molecular Weight409.45 g/mol
Exact Mass409.17
IUPAC Name4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESCc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)o1
InChIInChI=1S/C23H19N7O/c1-14-11-12-19(31-14)20-16(13-29(28-20)15-7-3-2-4-8-15)21-26-22(24)27-23-25-17-9-5-6-10-18(17)30(21)23/h2-13,21H,1H3,(H3,24,25,26,27)
InChIKeyRQEHGBQOLRSJPS-UHFFFAOYSA-N
XLogP4.08
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.45
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 135569941) is 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is Cc1ccc(-c2nn(-c3ccccc3)cc2C2N=C(N)Nc3nc4ccccc4n32)o1.
What is the InChIKey of 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is RQEHGBQOLRSJPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N7O/c1-14-11-12-19(31-14)20-16(13-29(28-20)15-7-3-2-4-8-15)21-26-22(24)27-23-25-17-9-5-6-10-18(17)30(21)23/h2-13,21H,1H3,(H3,24,25,26,27).
What are the key properties of 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 409.45 g/mol, XLogP of 4.08, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(5-methylfuran-2-yl)-1-phenylpyrazol-4-yl]-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 135569941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).