1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone

C15H16F3N5O — CID 156843632

IUPAC1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#CC1CN(C(=O)C(F)(F)F)CCN1c1nc(C)nc2c1CNC2
InChIInChI=1S/C15H16F3N5O/c1-3-10-8-22(14(24)15(16,17)18)4-5-23(10)13-11-6-19-7-12(11)20-9(2)21-13/h1,10,19H,4-8H2,2H3
InChIKeyWKRLLHOYXNKSFI-UHFFFAOYSA-N
MW339.32 g/mol
LogP0.60
Rot. Bonds1

About 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone

1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone (PubChem CID 156843632) has the molecular formula C15H16F3N5O and a molecular weight of 339.32 g/mol. Its IUPAC name is 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone.

Molecular Properties

Compound Name1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
PubChem CID156843632
Molecular FormulaC15H16F3N5O
Molecular Weight339.32 g/mol
Exact Mass339.13
IUPAC Name1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone
SMILESC#CC1CN(C(=O)C(F)(F)F)CCN1c1nc(C)nc2c1CNC2
InChIInChI=1S/C15H16F3N5O/c1-3-10-8-22(14(24)15(16,17)18)4-5-23(10)13-11-6-19-7-12(11)20-9(2)21-13/h1,10,19H,4-8H2,2H3
InChIKeyWKRLLHOYXNKSFI-UHFFFAOYSA-N
XLogP0.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.32
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone with MolForge

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Related Compounds

1-(2,4-Diamino-5,7-dihydro-6h-pyrrolo[3,4-d]pyrimidin-6-yl)ethanone
CID 267677
2-amino-N-(2,2-difluoropropyl)-4-iodo-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 59191963
1-[4-(Dimethylamino)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-2,2,2-trifluoroethanone
CID 134410661
2,2,2-Trifluoro-1-[4-(3-fluoroazetidin-1-yl)-2-methyl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]ethanone
CID 134410764
zinc 1-[(3S)-4-(2-chloro-5,6-dimethanidylpyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843221
1-[(3S)-4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-ethynylpiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843298
1-[4-(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-3-methylidenepiperazin-1-yl]-2,2,2-trifluoroethanone
CID 156843438
2-[(2S)-4-[2-methylsulfanyl-6-(2,2,2-trifluoroacetyl)-5,7-dihydropyrrolo[3,4-d]pyrimidin-4-yl]piperazin-2-yl]acetonitrile
CID 157023382
N-[2-[(2-chloro-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)-methylamino]ethyl]-2,2,2-trifluoro-N-methylacetamide
CID 164111631
N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)-4-pyrimidinyl]-2-piperazinecarboxamide
CID 56889561
(2S)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712768
(2R)-N-cyclopropyl-4-[5,6-dimethyl-2-(trifluoromethyl)pyrimidin-4-yl]piperazine-2-carboxamide
CID 95712769

Frequently Asked Questions

What is the IUPAC name of 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The IUPAC name of 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone (CID 156843632) is 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone.
What is the SMILES notation for 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The canonical SMILES for 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone is C#CC1CN(C(=O)C(F)(F)F)CCN1c1nc(C)nc2c1CNC2.
What is the InChIKey of 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
The InChIKey is WKRLLHOYXNKSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16F3N5O/c1-3-10-8-22(14(24)15(16,17)18)4-5-23(10)13-11-6-19-7-12(11)20-9(2)21-13/h1,10,19H,4-8H2,2H3.
What are the key properties of 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone?
1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone has a molecular weight of 339.32 g/mol, XLogP of 0.60, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-ethynyl-4-(2-methyl-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-yl)piperazin-1-yl]-2,2,2-trifluoroethanone is sourced from PubChem (CID 156843632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).