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

C21H18F3N5O — CID 121393014

IUPAC2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide
SMILESNc1ncnc2c1c(C#Cc1ccc(CC(=O)NC3CC3)cc1)cn2CC(F)(F)F
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)11-29-10-15(18-19(25)26-12-27-20(18)29)6-5-13-1-3-14(4-2-13)9-17(30)28-16-7-8-16/h1-4,10,12,16H,7-9,11H2,(H,28,30)(H2,25,26,27)
InChIKeyJNGBBULDKMGKMU-UHFFFAOYSA-N
MW413.40 g/mol
LogP2.80
Rot. Bonds4

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

2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide (PubChem CID 121393014) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide.

Molecular Properties

Compound Name2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide
PubChem CID121393014
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide
SMILESNc1ncnc2c1c(C#Cc1ccc(CC(=O)NC3CC3)cc1)cn2CC(F)(F)F
InChIInChI=1S/C21H18F3N5O/c22-21(23,24)11-29-10-15(18-19(25)26-12-27-20(18)29)6-5-13-1-3-14(4-2-13)9-17(30)28-16-7-8-16/h1-4,10,12,16H,7-9,11H2,(H,28,30)(H2,25,26,27)
InChIKeyJNGBBULDKMGKMU-UHFFFAOYSA-N
XLogP2.80
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide?
The IUPAC name of 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide (CID 121393014) is 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide.
What is the SMILES notation for 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide?
The canonical SMILES for 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide is Nc1ncnc2c1c(C#Cc1ccc(CC(=O)NC3CC3)cc1)cn2CC(F)(F)F.
What is the InChIKey of 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide?
The InChIKey is JNGBBULDKMGKMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c22-21(23,24)11-29-10-15(18-19(25)26-12-27-20(18)29)6-5-13-1-3-14(4-2-13)9-17(30)28-16-7-8-16/h1-4,10,12,16H,7-9,11H2,(H,28,30)(H2,25,26,27).
What are the key properties of 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide?
2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide has a molecular weight of 413.40 g/mol, XLogP of 2.80, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]phenyl]-N-cyclopropylacetamide is sourced from PubChem (CID 121393014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).