1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one

C15H21F3N6O — CID 133464234

IUPAC1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(NC3CCN(CC(F)(F)F)C3)ncn2)CC1=O
InChIInChI=1S/C15H21F3N6O/c1-22-4-5-24(8-14(22)25)13-6-12(19-10-20-13)21-11-2-3-23(7-11)9-15(16,17)18/h6,10-11H,2-5,7-9H2,1H3,(H,19,20,21)
InChIKeyVJHWFBJVUCOOIX-UHFFFAOYSA-N
MW358.37 g/mol
LogP0.80
Rot. Bonds4

About 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one

1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one (PubChem CID 133464234) has the molecular formula C15H21F3N6O and a molecular weight of 358.37 g/mol. Its IUPAC name is 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one.

Molecular Properties

Compound Name1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
PubChem CID133464234
Molecular FormulaC15H21F3N6O
Molecular Weight358.37 g/mol
Exact Mass358.17
IUPAC Name1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
SMILESCN1CCN(c2cc(NC3CCN(CC(F)(F)F)C3)ncn2)CC1=O
InChIInChI=1S/C15H21F3N6O/c1-22-4-5-24(8-14(22)25)13-6-12(19-10-20-13)21-11-2-3-23(7-11)9-15(16,17)18/h6,10-11H,2-5,7-9H2,1H3,(H,19,20,21)
InChIKeyVJHWFBJVUCOOIX-UHFFFAOYSA-N
XLogP0.80
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.37
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one with MolForge

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Related Compounds

4-[6-[[1-(2,6-difluorophenyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 127922109
4-[6-[(1-cyclohexylpiperidin-4-yl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133492339
1-methyl-4-[6-[[(3R)-oxan-3-yl]amino]pyrimidin-4-yl]piperazin-2-one
CID 129398746
6-propan-2-yl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyrimidin-4-amine
CID 126724510
4-[6-[[1-(4-methoxyphenyl)piperidin-4-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464354
[(2R)-1-[6-[[(3R)-1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]pyrrolidin-2-yl]methanol
CID 95764041
4-[6-(1-hydroxypropan-2-ylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464744
4-ethyl-N-[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]pyridin-2-amine
CID 118362521
4-[6-[[(2R)-1-methoxypropan-2-yl]amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 90453878
4-[6-[(2-hydroxy-2-methylbutyl)amino]pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 133464327
4-[6-(3-anilinopropylamino)pyrimidin-4-yl]-1-methylpiperazin-2-one
CID 100648289
N-[3-[[6-(4-methyl-3-oxopiperazin-1-yl)pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide
CID 133492568

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one?
The IUPAC name of 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one (CID 133464234) is 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one.
What is the SMILES notation for 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one?
The canonical SMILES for 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one is CN1CCN(c2cc(NC3CCN(CC(F)(F)F)C3)ncn2)CC1=O.
What is the InChIKey of 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one?
The InChIKey is VJHWFBJVUCOOIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21F3N6O/c1-22-4-5-24(8-14(22)25)13-6-12(19-10-20-13)21-11-2-3-23(7-11)9-15(16,17)18/h6,10-11H,2-5,7-9H2,1H3,(H,19,20,21).
What are the key properties of 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one?
1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one has a molecular weight of 358.37 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[6-[[1-(2,2,2-trifluoroethyl)pyrrolidin-3-yl]amino]pyrimidin-4-yl]piperazin-2-one is sourced from PubChem (CID 133464234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).