1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone

C25H36N6O3 — CID 71128852

IUPAC1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCCN(C(C)=O)C3)n2)cc1C
InChIInChI=1S/C25H36N6O3/c1-17-15-20(12-13-22(17)33-3)27-24-28-23(26-19-9-6-4-5-7-10-19)29-25(30-24)34-21-11-8-14-31(16-21)18(2)32/h12-13,15,19,21H,4-11,14,16H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHTBYMRCEYPGRTK-UHFFFAOYSA-N
MW468.60 g/mol
LogP4.46
Rot. Bonds7

About 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone

1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone (PubChem CID 71128852) has the molecular formula C25H36N6O3 and a molecular weight of 468.60 g/mol. Its IUPAC name is 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone
PubChem CID71128852
Molecular FormulaC25H36N6O3
Molecular Weight468.60 g/mol
Exact Mass468.28
IUPAC Name1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone
SMILESCOc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCCN(C(C)=O)C3)n2)cc1C
InChIInChI=1S/C25H36N6O3/c1-17-15-20(12-13-22(17)33-3)27-24-28-23(26-19-9-6-4-5-7-10-19)29-25(30-24)34-21-11-8-14-31(16-21)18(2)32/h12-13,15,19,21H,4-11,14,16H2,1-3H3,(H2,26,27,28,29,30)
InChIKeyHTBYMRCEYPGRTK-UHFFFAOYSA-N
XLogP4.46
TPSA101.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.60
LogP ≤ 54.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone?
The IUPAC name of 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone (CID 71128852) is 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone is COc1ccc(Nc2nc(NC3CCCCCC3)nc(OC3CCCN(C(C)=O)C3)n2)cc1C.
What is the InChIKey of 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone?
The InChIKey is HTBYMRCEYPGRTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O3/c1-17-15-20(12-13-22(17)33-3)27-24-28-23(26-19-9-6-4-5-7-10-19)29-25(30-24)34-21-11-8-14-31(16-21)18(2)32/h12-13,15,19,21H,4-11,14,16H2,1-3H3,(H2,26,27,28,29,30).
What are the key properties of 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone?
1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone has a molecular weight of 468.60 g/mol, XLogP of 4.46, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(cycloheptylamino)-6-(4-methoxy-3-methylanilino)-1,3,5-triazin-2-yl]oxy]piperidin-1-yl]ethanone is sourced from PubChem (CID 71128852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).