5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine

C12H15F3N4O — CID 63827045

IUPAC5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCOCC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C12H15F3N4O/c1-7-8(2)19(3-4-20-5-12(13,14)15)11-9(7)10(16)17-6-18-11/h6H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyLFAQBGKUVVMNJP-UHFFFAOYSA-N
MW288.27 g/mol
LogP2.21
Rot. Bonds4

About 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine

5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 63827045) has the molecular formula C12H15F3N4O and a molecular weight of 288.27 g/mol. Its IUPAC name is 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID63827045
Molecular FormulaC12H15F3N4O
Molecular Weight288.27 g/mol
Exact Mass288.12
IUPAC Name5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCOCC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C12H15F3N4O/c1-7-8(2)19(3-4-20-5-12(13,14)15)11-9(7)10(16)17-6-18-11/h6H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyLFAQBGKUVVMNJP-UHFFFAOYSA-N
XLogP2.21
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 63827045) is 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(CCOCC(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is LFAQBGKUVVMNJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4O/c1-7-8(2)19(3-4-20-5-12(13,14)15)11-9(7)10(16)17-6-18-11/h6H,3-5H2,1-2H3,(H2,16,17,18).
What are the key properties of 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 288.27 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 63827045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).