1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone

C17H26F2N6O — CID 58228454

IUPAC1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(C(CN)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C17H26F2N6O/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,2-10,20H2,1H3
InChIKeyGTXIZANSEXKTMC-UHFFFAOYSA-N
MW368.43 g/mol
LogP0.88
Rot. Bonds4

About 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone

1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (PubChem CID 58228454) has the molecular formula C17H26F2N6O and a molecular weight of 368.43 g/mol. Its IUPAC name is 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
PubChem CID58228454
Molecular FormulaC17H26F2N6O
Molecular Weight368.43 g/mol
Exact Mass368.21
IUPAC Name1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ncc(C(CN)N3CCC(F)(F)CC3)cn2)CC1
InChIInChI=1S/C17H26F2N6O/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,2-10,20H2,1H3
InChIKeyGTXIZANSEXKTMC-UHFFFAOYSA-N
XLogP0.88
TPSA78.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.43
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone (CID 58228454) is 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ncc(C(CN)N3CCC(F)(F)CC3)cn2)CC1.
What is the InChIKey of 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
The InChIKey is GTXIZANSEXKTMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26F2N6O/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,2-10,20H2,1H3.
What are the key properties of 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone?
1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone has a molecular weight of 368.43 g/mol, XLogP of 0.88, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[5-[2-amino-1-(4,4-difluoropiperidin-1-yl)ethyl]pyrimidin-2-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 58228454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).