3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile

C17H16N10 — CID 46892208

IUPAC3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCc1nc(NCCC#N)nc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1
InChIInChI=1S/C17H16N10/c1-11-21-15(19-9-4-8-18)25-16(22-11)27-13-6-3-2-5-12(13)23-17(27)24-14-7-10-20-26-14/h2-3,5-7,10H,4,9H2,1H3,(H,19,21,22,25)(H2,20,23,24,26)
InChIKeyXOMIZGULIHREBM-UHFFFAOYSA-N
MW360.39 g/mol
LogP2.31
Rot. Bonds6

About 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile

3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile (PubChem CID 46892208) has the molecular formula C17H16N10 and a molecular weight of 360.39 g/mol. Its IUPAC name is 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile
PubChem CID46892208
Molecular FormulaC17H16N10
Molecular Weight360.39 g/mol
Exact Mass360.16
IUPAC Name3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile
SMILESCc1nc(NCCC#N)nc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1
InChIInChI=1S/C17H16N10/c1-11-21-15(19-9-4-8-18)25-16(22-11)27-13-6-3-2-5-12(13)23-17(27)24-14-7-10-20-26-14/h2-3,5-7,10H,4,9H2,1H3,(H,19,21,22,25)(H2,20,23,24,26)
InChIKeyXOMIZGULIHREBM-UHFFFAOYSA-N
XLogP2.31
TPSA133.02 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.39
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile?
The IUPAC name of 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile (CID 46892208) is 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile.
What is the SMILES notation for 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile?
The canonical SMILES for 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile is Cc1nc(NCCC#N)nc(-n2c(Nc3ccn[nH]3)nc3ccccc32)n1.
What is the InChIKey of 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile?
The InChIKey is XOMIZGULIHREBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N10/c1-11-21-15(19-9-4-8-18)25-16(22-11)27-13-6-3-2-5-12(13)23-17(27)24-14-7-10-20-26-14/h2-3,5-7,10H,4,9H2,1H3,(H,19,21,22,25)(H2,20,23,24,26).
What are the key properties of 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile?
3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile has a molecular weight of 360.39 g/mol, XLogP of 2.31, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-methyl-6-[2-(1H-pyrazol-5-ylamino)benzimidazol-1-yl]-1,3,5-triazin-2-yl]amino]propanenitrile is sourced from PubChem (CID 46892208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).