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

C12H15F3N4 — CID 115521663

IUPAC5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCCC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C12H15F3N4/c1-7-8(2)19(5-3-4-12(13,14)15)11-9(7)10(16)17-6-18-11/h6H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyKAPXUEUQNSKMNM-UHFFFAOYSA-N
MW272.27 g/mol
LogP2.97
Rot. Bonds3

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

5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 115521663) has the molecular formula C12H15F3N4 and a molecular weight of 272.27 g/mol. Its IUPAC name is 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID115521663
Molecular FormulaC12H15F3N4
Molecular Weight272.27 g/mol
Exact Mass272.12
IUPAC Name5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCc1c(C)n(CCCC(F)(F)F)c2ncnc(N)c12
InChIInChI=1S/C12H15F3N4/c1-7-8(2)19(5-3-4-12(13,14)15)11-9(7)10(16)17-6-18-11/h6H,3-5H2,1-2H3,(H2,16,17,18)
InChIKeyKAPXUEUQNSKMNM-UHFFFAOYSA-N
XLogP2.97
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.27
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5,6-dimethyl-7-(5-methylhexyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 115326743
7-(2-ethoxyethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 43591434
7-[2-(2-fluorophenyl)ethyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 43337044
7-(2,3-dimethylbutyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 64597836
N-[2-(4-amino-5,6-dimethylpyrrolo[2,3-d]pyrimidin-7-yl)ethyl]methanesulfonamide
CID 43546324
5,6-dimethyl-7-[2-(3-methylphenyl)ethyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 62314662
7-(2-methoxypropyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 102700019
7-(2-ethylhexyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 107817677
7-[(3-ethyl-2-pyridinyl)methyl]-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 82730631
5,6-dimethyl-7-[(3-methyl-4-pyridinyl)methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 114701586
7-(1,4-dioxan-2-ylmethyl)-5,6-dimethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 54907990
5-methyl-6-(4,4,4-trifluorobutoxy)pyrimidin-4-amine
CID 82794815

Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine (CID 115521663) is 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine is Cc1c(C)n(CCCC(F)(F)F)c2ncnc(N)c12.
What is the InChIKey of 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is KAPXUEUQNSKMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F3N4/c1-7-8(2)19(5-3-4-12(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-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine?
5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 272.27 g/mol, XLogP of 2.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-7-(4,4,4-trifluorobutyl)pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 115521663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).