2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile

C17H22F2N6O — CID 58228452

IUPAC2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(=O)N1CCN(c2ncc(C(C#N)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C17H22F2N6O/c1-13(26)23-6-8-25(9-7-23)16-21-11-14(12-22-16)15(10-20)24-4-2-17(18,19)3-5-24/h11-12,15H,2-9H2,1H3
InChIKeyUWSZMLKSBMQBBR-UHFFFAOYSA-N
MW364.40 g/mol
LogP1.44
Rot. Bonds3

About 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile

2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (PubChem CID 58228452) has the molecular formula C17H22F2N6O and a molecular weight of 364.40 g/mol. Its IUPAC name is 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.

Molecular Properties

Compound Name2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
PubChem CID58228452
Molecular FormulaC17H22F2N6O
Molecular Weight364.40 g/mol
Exact Mass364.18
IUPAC Name2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile
SMILESCC(=O)N1CCN(c2ncc(C(C#N)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C17H22F2N6O/c1-13(26)23-6-8-25(9-7-23)16-21-11-14(12-22-16)15(10-20)24-4-2-17(18,19)3-5-24/h11-12,15H,2-9H2,1H3
InChIKeyUWSZMLKSBMQBBR-UHFFFAOYSA-N
XLogP1.44
TPSA76.36 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The IUPAC name of 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile (CID 58228452) is 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile.
What is the SMILES notation for 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The canonical SMILES for 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is CC(=O)N1CCN(c2ncc(C(C#N)N3CCC(F)(F)CC3)cn2)CC1.
What is the InChIKey of 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
The InChIKey is UWSZMLKSBMQBBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22F2N6O/c1-13(26)23-6-8-25(9-7-23)16-21-11-14(12-22-16)15(10-20)24-4-2-17(18,19)3-5-24/h11-12,15H,2-9H2,1H3.
What are the key properties of 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile?
2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile has a molecular weight of 364.40 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-acetylpiperazin-1-yl)pyrimidin-5-yl]-2-(4,4-difluoropiperidin-1-yl)acetonitrile is sourced from PubChem (CID 58228452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).