7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one

C17H27N5O — CID 126888935

IUPAC7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one
SMILESCN(c1ccncn1)C1CCN(CC2CCCCC(=O)N2)CC1
InChIInChI=1S/C17H27N5O/c1-21(16-6-9-18-13-19-16)15-7-10-22(11-8-15)12-14-4-2-3-5-17(23)20-14/h6,9,13-15H,2-5,7-8,10-12H2,1H3,(H,20,23)
InChIKeySGQRJPYPVHLDSU-UHFFFAOYSA-N
MW317.44 g/mol
LogP1.44
Rot. Bonds4

About 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one

7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one (PubChem CID 126888935) has the molecular formula C17H27N5O and a molecular weight of 317.44 g/mol. Its IUPAC name is 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one.

Molecular Properties

Compound Name7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one
PubChem CID126888935
Molecular FormulaC17H27N5O
Molecular Weight317.44 g/mol
Exact Mass317.22
IUPAC Name7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one
SMILESCN(c1ccncn1)C1CCN(CC2CCCCC(=O)N2)CC1
InChIInChI=1S/C17H27N5O/c1-21(16-6-9-18-13-19-16)15-7-10-22(11-8-15)12-14-4-2-3-5-17(23)20-14/h6,9,13-15H,2-5,7-8,10-12H2,1H3,(H,20,23)
InChIKeySGQRJPYPVHLDSU-UHFFFAOYSA-N
XLogP1.44
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one?
The IUPAC name of 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one (CID 126888935) is 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one.
What is the SMILES notation for 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one?
The canonical SMILES for 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one is CN(c1ccncn1)C1CCN(CC2CCCCC(=O)N2)CC1.
What is the InChIKey of 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one?
The InChIKey is SGQRJPYPVHLDSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N5O/c1-21(16-6-9-18-13-19-16)15-7-10-22(11-8-15)12-14-4-2-3-5-17(23)20-14/h6,9,13-15H,2-5,7-8,10-12H2,1H3,(H,20,23).
What are the key properties of 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one?
7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one has a molecular weight of 317.44 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-[methyl(pyrimidin-4-yl)amino]piperidin-1-yl]methyl]azepan-2-one is sourced from PubChem (CID 126888935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).