azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone

C21H33N5O — CID 53146223

IUPACazepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cnc(N3CCCCC3)nc2)CC1)N1CCCCCC1
InChIInChI=1S/C21H33N5O/c27-20(25-10-4-1-2-5-11-25)18-8-14-24(15-9-18)19-16-22-21(23-17-19)26-12-6-3-7-13-26/h16-18H,1-15H2
InChIKeyRYPFCYFSTIQKIC-UHFFFAOYSA-N
MW371.53 g/mol
LogP3.09
Rot. Bonds3

About azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone

azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone (PubChem CID 53146223) has the molecular formula C21H33N5O and a molecular weight of 371.53 g/mol. Its IUPAC name is azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
PubChem CID53146223
Molecular FormulaC21H33N5O
Molecular Weight371.53 g/mol
Exact Mass371.27
IUPAC Nameazepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone
SMILESO=C(C1CCN(c2cnc(N3CCCCC3)nc2)CC1)N1CCCCCC1
InChIInChI=1S/C21H33N5O/c27-20(25-10-4-1-2-5-11-25)18-8-14-24(15-9-18)19-16-22-21(23-17-19)26-12-6-3-7-13-26/h16-18H,1-15H2
InChIKeyRYPFCYFSTIQKIC-UHFFFAOYSA-N
XLogP3.09
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.53
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone?
The IUPAC name of azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone (CID 53146223) is azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone.
What is the SMILES notation for azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone?
The canonical SMILES for azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone is O=C(C1CCN(c2cnc(N3CCCCC3)nc2)CC1)N1CCCCCC1.
What is the InChIKey of azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone?
The InChIKey is RYPFCYFSTIQKIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N5O/c27-20(25-10-4-1-2-5-11-25)18-8-14-24(15-9-18)19-16-22-21(23-17-19)26-12-6-3-7-13-26/h16-18H,1-15H2.
What are the key properties of azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone?
azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone has a molecular weight of 371.53 g/mol, XLogP of 3.09, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[1-(2-piperidin-1-ylpyrimidin-5-yl)piperidin-4-yl]methanone is sourced from PubChem (CID 53146223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).