1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone

C26H36N6O — CID 161196440

IUPAC1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CNc2nc(NCC3CCCCC3)nc(NC3CC4CCC3C4)n2)cc1
InChIInChI=1S/C26H36N6O/c1-17(33)21-10-7-19(8-11-21)16-28-25-30-24(27-15-18-5-3-2-4-6-18)31-26(32-25)29-23-14-20-9-12-22(23)13-20/h7-8,10-11,18,20,22-23H,2-6,9,12-16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyUUKDTQWCWOOFCF-UHFFFAOYSA-N
MW448.62 g/mol
LogP5.28
Rot. Bonds9

About 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone

1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone (PubChem CID 161196440) has the molecular formula C26H36N6O and a molecular weight of 448.62 g/mol. Its IUPAC name is 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone
PubChem CID161196440
Molecular FormulaC26H36N6O
Molecular Weight448.62 g/mol
Exact Mass448.30
IUPAC Name1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CNc2nc(NCC3CCCCC3)nc(NC3CC4CCC3C4)n2)cc1
InChIInChI=1S/C26H36N6O/c1-17(33)21-10-7-19(8-11-21)16-28-25-30-24(27-15-18-5-3-2-4-6-18)31-26(32-25)29-23-14-20-9-12-22(23)13-20/h7-8,10-11,18,20,22-23H,2-6,9,12-16H2,1H3,(H3,27,28,29,30,31,32)
InChIKeyUUKDTQWCWOOFCF-UHFFFAOYSA-N
XLogP5.28
TPSA91.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.62
LogP ≤ 55.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone (CID 161196440) is 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone is CC(=O)c1ccc(CNc2nc(NCC3CCCCC3)nc(NC3CC4CCC3C4)n2)cc1.
What is the InChIKey of 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone?
The InChIKey is UUKDTQWCWOOFCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N6O/c1-17(33)21-10-7-19(8-11-21)16-28-25-30-24(27-15-18-5-3-2-4-6-18)31-26(32-25)29-23-14-20-9-12-22(23)13-20/h7-8,10-11,18,20,22-23H,2-6,9,12-16H2,1H3,(H3,27,28,29,30,31,32).
What are the key properties of 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone?
1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone has a molecular weight of 448.62 g/mol, XLogP of 5.28, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[4-(2-bicyclo[2.2.1]heptanylamino)-6-(cyclohexylmethylamino)-1,3,5-triazin-2-yl]amino]methyl]phenyl]ethanone is sourced from PubChem (CID 161196440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).