4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

C22H17N7S — CID 2998031

IUPAC4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26)
InChIKeyXXULBLUIXKHKKE-UHFFFAOYSA-N
MW411.49 g/mol
LogP4.24
Rot. Bonds3

About 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine

4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (PubChem CID 2998031) has the molecular formula C22H17N7S and a molecular weight of 411.49 g/mol. Its IUPAC name is 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.

Molecular Properties

Compound Name4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
PubChem CID2998031
Molecular FormulaC22H17N7S
Molecular Weight411.49 g/mol
Exact Mass411.13
IUPAC Name4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine
SMILESNC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1
InChIInChI=1S/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26)
InChIKeyXXULBLUIXKHKKE-UHFFFAOYSA-N
XLogP4.24
TPSA86.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.49
LogP ≤ 54.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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5-(2-aminoethyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
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5-(3-aminopropyl)-7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
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7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-(2-(piperidin-4-yl)ethyl)-5H-pyrrolo[3,2-d]pyrimidin-2-amine
CID 46224698
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7-(7-(benzo[b]thiophen-2-yl)-1H-indazol-5-yl)-5-isopropyl-5H-pyrrolo[3,2-d]pyrimidin-2-amine
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Frequently Asked Questions

What is the IUPAC name of 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The IUPAC name of 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine (CID 2998031) is 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine.
What is the SMILES notation for 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The canonical SMILES for 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is NC1=NC(c2cn(-c3ccccc3)nc2-c2cccs2)n2c(nc3ccccc32)N1.
What is the InChIKey of 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
The InChIKey is XXULBLUIXKHKKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17N7S/c23-21-25-20(29-17-10-5-4-9-16(17)24-22(29)26-21)15-13-28(14-7-2-1-3-8-14)27-19(15)18-11-6-12-30-18/h1-13,20H,(H3,23,24,25,26).
What are the key properties of 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine?
4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine has a molecular weight of 411.49 g/mol, XLogP of 4.24, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)-1,4-dihydro-[1,3,5]triazino[1,2-a]benzimidazol-2-amine is sourced from PubChem (CID 2998031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).