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

C13H17F3N4O — CID 63827046

IUPAC2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N)c2c(C)c(C)n(CCOCC(F)(F)F)c2n1
InChIInChI=1S/C13H17F3N4O/c1-7-8(2)20(4-5-21-6-13(14,15)16)12-10(7)11(17)18-9(3)19-12/h4-6H2,1-3H3,(H2,17,18,19)
InChIKeyXQDNQRQGHVLXSD-UHFFFAOYSA-N
MW302.30 g/mol
LogP2.52
Rot. Bonds4

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

2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 63827046) has the molecular formula C13H17F3N4O and a molecular weight of 302.30 g/mol. Its IUPAC name is 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID63827046
Molecular FormulaC13H17F3N4O
Molecular Weight302.30 g/mol
Exact Mass302.14
IUPAC Name2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1nc(N)c2c(C)c(C)n(CCOCC(F)(F)F)c2n1
InChIInChI=1S/C13H17F3N4O/c1-7-8(2)20(4-5-21-6-13(14,15)16)12-10(7)11(17)18-9(3)19-12/h4-6H2,1-3H3,(H2,17,18,19)
InChIKeyXQDNQRQGHVLXSD-UHFFFAOYSA-N
XLogP2.52
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.30
LogP ≤ 52.52
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 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 63827046) is 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine is Cc1nc(N)c2c(C)c(C)n(CCOCC(F)(F)F)c2n1.
What is the InChIKey of 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is XQDNQRQGHVLXSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3N4O/c1-7-8(2)20(4-5-21-6-13(14,15)16)12-10(7)11(17)18-9(3)19-12/h4-6H2,1-3H3,(H2,17,18,19).
What are the key properties of 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine?
2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 302.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5,6-trimethyl-7-[2-(2,2,2-trifluoroethoxy)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 63827046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).