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

C21H18F3N5O — CID 86292960

IUPAC3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(CC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C21H18F3N5O/c1-12-2-3-14(20(30)28-16-6-7-16)8-13(12)4-5-15-9-29(10-21(22,23)24)19-17(15)18(25)26-11-27-19/h2-3,8-9,11,16H,6-7,10H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyRITMDFIGFNSMDQ-UHFFFAOYSA-N
MW413.40 g/mol
LogP3.18
Rot. Bonds3

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

3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide (PubChem CID 86292960) has the molecular formula C21H18F3N5O and a molecular weight of 413.40 g/mol. Its IUPAC name is 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide.

Molecular Properties

Compound Name3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
PubChem CID86292960
Molecular FormulaC21H18F3N5O
Molecular Weight413.40 g/mol
Exact Mass413.15
IUPAC Name3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide
SMILESCc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(CC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C21H18F3N5O/c1-12-2-3-14(20(30)28-16-6-7-16)8-13(12)4-5-15-9-29(10-21(22,23)24)19-17(15)18(25)26-11-27-19/h2-3,8-9,11,16H,6-7,10H2,1H3,(H,28,30)(H2,25,26,27)
InChIKeyRITMDFIGFNSMDQ-UHFFFAOYSA-N
XLogP3.18
TPSA85.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.40
LogP ≤ 53.18
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 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide?
The IUPAC name of 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide (CID 86292960) is 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide.
What is the SMILES notation for 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide?
The canonical SMILES for 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide is Cc1ccc(C(=O)NC2CC2)cc1C#Cc1cn(CC(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide?
The InChIKey is RITMDFIGFNSMDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O/c1-12-2-3-14(20(30)28-16-6-7-16)8-13(12)4-5-15-9-29(10-21(22,23)24)19-17(15)18(25)26-11-27-19/h2-3,8-9,11,16H,6-7,10H2,1H3,(H,28,30)(H2,25,26,27).
What are the key properties of 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide?
3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide has a molecular weight of 413.40 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[4-amino-7-(2,2,2-trifluoroethyl)pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl]-N-cyclopropyl-4-methylbenzamide is sourced from PubChem (CID 86292960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).