5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane

C19H26N4 — CID 158005663

IUPAC5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CC(C)(C)n1cc(Cc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C17H20N4.C2H6/c1-17(2,3)21-10-13(9-12-7-5-4-6-8-12)14-15(18)19-11-20-16(14)21;1-2/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20);1-2H3
InChIKeyFEGLBUVYHVOERV-UHFFFAOYSA-N
MW310.44 g/mol
LogP4.39
Rot. Bonds2

About 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane

5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane (PubChem CID 158005663) has the molecular formula C19H26N4 and a molecular weight of 310.44 g/mol. Its IUPAC name is 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane.

Molecular Properties

Compound Name5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
PubChem CID158005663
Molecular FormulaC19H26N4
Molecular Weight310.44 g/mol
Exact Mass310.22
IUPAC Name5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
SMILESCC.CC(C)(C)n1cc(Cc2ccccc2)c2c(N)ncnc21
InChIInChI=1S/C17H20N4.C2H6/c1-17(2,3)21-10-13(9-12-7-5-4-6-8-12)14-15(18)19-11-20-16(14)21;1-2/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20);1-2H3
InChIKeyFEGLBUVYHVOERV-UHFFFAOYSA-N
XLogP4.39
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.44
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-benzyl-7-ethylpyrrolo[2,3-d]pyrimidin-4-amine
CID 161037296
4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 139331190
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
CID 157341461
3-benzyl-1-ethylpyrazolo[3,4-d]pyrimidin-4-amine
CID 159423289
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
4-N-[4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenyl]-1-N-methylbenzene-1,4-diamine
CID 19597480
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone
CID 158653275
CID 161462779
CID 161462779
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone
CID 158820054
7-tert-butyl-5-(2-chloro-5-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 160814416
7-ethyl-5-(thiophen-3-ylmethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 161462780

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The IUPAC name of 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane (CID 158005663) is 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane.
What is the SMILES notation for 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The canonical SMILES for 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane is CC.CC(C)(C)n1cc(Cc2ccccc2)c2c(N)ncnc21.
What is the InChIKey of 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane?
The InChIKey is FEGLBUVYHVOERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4.C2H6/c1-17(2,3)21-10-13(9-12-7-5-4-6-8-12)14-15(18)19-11-20-16(14)21;1-2/h4-8,10-11H,9H2,1-3H3,(H2,18,19,20);1-2H3.
What are the key properties of 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane?
5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane has a molecular weight of 310.44 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane is sourced from PubChem (CID 158005663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).