1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene

C23H32N4O2 — CID 157341461

IUPAC1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
SMILESCC(=O)c1cn(C(C)(C)C)c2ncnc(N)c12.CC(C)(C)OCc1ccccc1
InChIInChI=1S/C12H16N4O.C11H16O/c1-7(17)8-5-16(12(2,3)4)11-9(8)10(13)14-6-15-11;1-11(2,3)12-9-10-7-5-4-6-8-10/h5-6H,1-4H3,(H2,13,14,15);4-8H,9H2,1-3H3
InChIKeyBGLGRSKCCCLUDE-UHFFFAOYSA-N
MW396.54 g/mol
LogP4.97
Rot. Bonds3

About 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene

1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene (PubChem CID 157341461) has the molecular formula C23H32N4O2 and a molecular weight of 396.54 g/mol. Its IUPAC name is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene.

Molecular Properties

Compound Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
PubChem CID157341461
Molecular FormulaC23H32N4O2
Molecular Weight396.54 g/mol
Exact Mass396.25
IUPAC Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
SMILESCC(=O)c1cn(C(C)(C)C)c2ncnc(N)c12.CC(C)(C)OCc1ccccc1
InChIInChI=1S/C12H16N4O.C11H16O/c1-7(17)8-5-16(12(2,3)4)11-9(8)10(13)14-6-15-11;1-11(2,3)12-9-10-7-5-4-6-8-10/h5-6H,1-4H3,(H2,13,14,15);4-8H,9H2,1-3H3
InChIKeyBGLGRSKCCCLUDE-UHFFFAOYSA-N
XLogP4.97
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.54
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone
CID 158653275
4-amino-7-tert-butyl-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164059
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone
CID 158820054
5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 158005663
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidine-5-carbaldehyde
CID 139331190
4-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)phenol
CID 152920189
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
CID 141090867
4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 155073850
(3R)-5-[4-amino-5-(4-phenylmethoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-imino-3-[(2-methylpropan-2-yl)oxycarbonyl]pentanoic acid
CID 174320108
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene?
The IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene (CID 157341461) is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene.
What is the SMILES notation for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene?
The canonical SMILES for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene is CC(=O)c1cn(C(C)(C)C)c2ncnc(N)c12.CC(C)(C)OCc1ccccc1.
What is the InChIKey of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene?
The InChIKey is BGLGRSKCCCLUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O.C11H16O/c1-7(17)8-5-16(12(2,3)4)11-9(8)10(13)14-6-15-11;1-11(2,3)12-9-10-7-5-4-6-8-10/h5-6H,1-4H3,(H2,13,14,15);4-8H,9H2,1-3H3.
What are the key properties of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene?
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene has a molecular weight of 396.54 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene is sourced from PubChem (CID 157341461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).