[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

C20H31N7O2 — CID 133384627

IUPAC[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCC(C(O)c3nccn3C)C2)n1
InChIInChI=1S/C20H31N7O2/c1-25-13-9-21-17(25)16(28)15-8-7-12-27(14-15)19-22-18(23-20(24-19)29-2)26-10-5-3-4-6-11-26/h9,13,15-16,28H,3-8,10-12,14H2,1-2H3
InChIKeyZMVHWNTYFGZHSF-UHFFFAOYSA-N
MW401.52 g/mol
LogP1.94
Rot. Bonds5

About [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol

[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (PubChem CID 133384627) has the molecular formula C20H31N7O2 and a molecular weight of 401.52 g/mol. Its IUPAC name is [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.

Molecular Properties

Compound Name[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
PubChem CID133384627
Molecular FormulaC20H31N7O2
Molecular Weight401.52 g/mol
Exact Mass401.25
IUPAC Name[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol
SMILESCOc1nc(N2CCCCCC2)nc(N2CCCC(C(O)c3nccn3C)C2)n1
InChIInChI=1S/C20H31N7O2/c1-25-13-9-21-17(25)16(28)15-8-7-12-27(14-15)19-22-18(23-20(24-19)29-2)26-10-5-3-4-6-11-26/h9,13,15-16,28H,3-8,10-12,14H2,1-2H3
InChIKeyZMVHWNTYFGZHSF-UHFFFAOYSA-N
XLogP1.94
TPSA92.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.52
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The IUPAC name of [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol (CID 133384627) is [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol.
What is the SMILES notation for [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The canonical SMILES for [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is COc1nc(N2CCCCCC2)nc(N2CCCC(C(O)c3nccn3C)C2)n1.
What is the InChIKey of [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
The InChIKey is ZMVHWNTYFGZHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31N7O2/c1-25-13-9-21-17(25)16(28)15-8-7-12-27(14-15)19-22-18(23-20(24-19)29-2)26-10-5-3-4-6-11-26/h9,13,15-16,28H,3-8,10-12,14H2,1-2H3.
What are the key properties of [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol?
[1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol has a molecular weight of 401.52 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]piperidin-3-yl]-(1-methylimidazol-2-yl)methanol is sourced from PubChem (CID 133384627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).