2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone

C19H27ClF3N7O — CID 168954131

IUPAC2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C19H27ClF3N7O/c1-13-2-5-30(13)18-25-16(19(21,22)23)15(20)17(26-18)29-10-8-27(9-11-29)12-14(31)28-6-3-24-4-7-28/h13,24H,2-12H2,1H3/t13-/m0/s1
InChIKeyQKAOFRQLZVRJFA-ZDUSSCGKSA-N
MW461.92 g/mol
LogP1.30
Rot. Bonds4

About 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone

2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone (PubChem CID 168954131) has the molecular formula C19H27ClF3N7O and a molecular weight of 461.92 g/mol. Its IUPAC name is 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone.

Molecular Properties

Compound Name2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
PubChem CID168954131
Molecular FormulaC19H27ClF3N7O
Molecular Weight461.92 g/mol
Exact Mass461.19
IUPAC Name2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
SMILESC[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)c(Cl)c(C(F)(F)F)n1
InChIInChI=1S/C19H27ClF3N7O/c1-13-2-5-30(13)18-25-16(19(21,22)23)15(20)17(26-18)29-10-8-27(9-11-29)12-14(31)28-6-3-24-4-7-28/h13,24H,2-12H2,1H3/t13-/m0/s1
InChIKeyQKAOFRQLZVRJFA-ZDUSSCGKSA-N
XLogP1.30
TPSA67.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.92
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
CID 168954041
4-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]-1-(2-oxo-2-piperazin-1-ylethyl)piperazin-2-one
CID 168954083
2-[1-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954089
2-[1-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl]oxy-1-piperazin-1-ylethanone
CID 168954093
2-[4-[2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 168954133
2-[4-[2-(2-Methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 169738260
2-[4-[5-Chloro-2-(2-methylazetidin-1-yl)-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone
CID 169740330
4-{1-[2-Methyl-6-(trifluoromethyl)pyrimidin-4-yl]azetidin-3-yl}piperazin-2-one
CID 146077873

Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The IUPAC name of 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone (CID 168954131) is 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone.
What is the SMILES notation for 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The canonical SMILES for 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone is C[C@H]1CCN1c1nc(N2CCN(CC(=O)N3CCNCC3)CC2)c(Cl)c(C(F)(F)F)n1.
What is the InChIKey of 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
The InChIKey is QKAOFRQLZVRJFA-ZDUSSCGKSA-N. The full InChI is InChI=1S/C19H27ClF3N7O/c1-13-2-5-30(13)18-25-16(19(21,22)23)15(20)17(26-18)29-10-8-27(9-11-29)12-14(31)28-6-3-24-4-7-28/h13,24H,2-12H2,1H3/t13-/m0/s1.
What are the key properties of 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone?
2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone has a molecular weight of 461.92 g/mol, XLogP of 1.30, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-chloro-2-[(2S)-2-methylazetidin-1-yl]-6-(trifluoromethyl)pyrimidin-4-yl]piperazin-1-yl]-1-piperazin-1-ylethanone is sourced from PubChem (CID 168954131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).