1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone

C21H17F3N4O — CID 162217240

IUPAC1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2CC(F)(F)F
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)11-28-10-16(18-19(25)26-12-27-20(18)28)7-6-13-2-1-3-15(8-13)17(29)9-14-4-5-14/h1-3,8,10,12,14H,4-5,9,11H2,(H2,25,26,27)
InChIKeyZTQGFTOZZARTIU-UHFFFAOYSA-N
MW398.39 g/mol
LogP3.96
Rot. Bonds4

About 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone

1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone (PubChem CID 162217240) has the molecular formula C21H17F3N4O and a molecular weight of 398.39 g/mol. Its IUPAC name is 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone.

Molecular Properties

Compound Name1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone
PubChem CID162217240
Molecular FormulaC21H17F3N4O
Molecular Weight398.39 g/mol
Exact Mass398.14
IUPAC Name1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone
SMILESNc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2CC(F)(F)F
InChIInChI=1S/C21H17F3N4O/c22-21(23,24)11-28-10-16(18-19(25)26-12-27-20(18)28)7-6-13-2-1-3-15(8-13)17(29)9-14-4-5-14/h1-3,8,10,12,14H,4-5,9,11H2,(H2,25,26,27)
InChIKeyZTQGFTOZZARTIU-UHFFFAOYSA-N
XLogP3.96
TPSA73.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.39
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-3-cyclopropylpropan-1-one
CID 147232730
1-[3-[2-(4-amino-7-pyridin-4-ylpyrrolo[2,3-d]pyrimidin-5-yl)ethynyl]phenyl]-2-cyclopropylethanone
CID 157479031
1-[3-[2-[4-amino-7-(2-hydroxyethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-4-fluorophenyl]-2-cyclopropylethanone
CID 149080684
2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide
CID 121393014
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
CID 86292960
3-[2-[4-amino-1-(1-methylpiperidin-4-yl)pyrazolo[3,4-d]pyrimidin-3-yl]ethynyl]-N-[3-(trifluoromethyl)phenyl]benzamide
CID 122419266
2-cyclopentyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971356
[4-amino-1-(2,2,2-trifluoroethyl)pyrazolo[3,4-d]pyrimidin-3-yl] 1H-indole-6-carboxylate
CID 151813724
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
2-cyclohexyl-1-[3-(trifluoromethoxy)phenyl]ethanone
CID 114971407
N-[3-(4-amino-7-ethylpyrrolo[2,3-d]pyrimidin-5-yl)prop-2-ynyl]-2-(2-hydroxyethoxy)acetamide
CID 164872339
[4-[3-(aminomethyl)phenyl]piperidin-1-yl]-[3-[2-(6-amino-3-pyridinyl)ethynyl]phenyl]methanone;tris(2,2,2-trifluoroacetic acid)
CID 159822835

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone?
The IUPAC name of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone (CID 162217240) is 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone.
What is the SMILES notation for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone?
The canonical SMILES for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone is Nc1ncnc2c1c(C#Cc1cccc(C(=O)CC3CC3)c1)cn2CC(F)(F)F.
What is the InChIKey of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone?
The InChIKey is ZTQGFTOZZARTIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N4O/c22-21(23,24)11-28-10-16(18-19(25)26-12-27-20(18)28)7-6-13-2-1-3-15(8-13)17(29)9-14-4-5-14/h1-3,8,10,12,14H,4-5,9,11H2,(H2,25,26,27).
What are the key properties of 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone?
1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone has a molecular weight of 398.39 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-2-cyclopropylethanone is sourced from PubChem (CID 162217240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).