1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone

C20H24N4O5 — CID 158653275

IUPAC1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone
SMILESCC(C)(C)n1cc(C(=O)Cc2ccc(COC(O)(O)O)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H24N4O5/c1-19(2,3)24-9-14(16-17(21)22-11-23-18(16)24)15(25)8-12-4-6-13(7-5-12)10-29-20(26,27)28/h4-7,9,11,26-28H,8,10H2,1-3H3,(H2,21,22,23)
InChIKeyIBUWQGLSKOSJMW-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.30
Rot. Bonds6

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

1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone (PubChem CID 158653275) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone
PubChem CID158653275
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone
SMILESCC(C)(C)n1cc(C(=O)Cc2ccc(COC(O)(O)O)cc2)c2c(N)ncnc21
InChIInChI=1S/C20H24N4O5/c1-19(2,3)24-9-14(16-17(21)22-11-23-18(16)24)15(25)8-12-4-6-13(7-5-12)10-29-20(26,27)28/h4-7,9,11,26-28H,8,10H2,1-3H3,(H2,21,22,23)
InChIKeyIBUWQGLSKOSJMW-UHFFFAOYSA-N
XLogP1.30
TPSA143.72 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.30
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone 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-(trideuteriomethoxymethyl)phenyl]ethanone
CID 158820054
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
CID 157341461
4-amino-7-tert-butyl-N-[4-(methoxymethyl)phenyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 134164059
5-benzyl-7-tert-butylpyrrolo[2,3-d]pyrimidin-4-amine;ethane
CID 158005663
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
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 510433
4-amino-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 155073850
2-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-5-(3-chlorophenoxy)benzamide
CID 19597443
5-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-phenoxybenzamide
CID 19597381
methyl 4-[2-(4-amino-7-methylpyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoate
CID 67940651
7-tert-butyl-5-(3-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 19597449

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone?
The IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone (CID 158653275) is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone is CC(C)(C)n1cc(C(=O)Cc2ccc(COC(O)(O)O)cc2)c2c(N)ncnc21.
What is the InChIKey of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone?
The InChIKey is IBUWQGLSKOSJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-19(2,3)24-9-14(16-17(21)22-11-23-18(16)24)15(25)8-12-4-6-13(7-5-12)10-29-20(26,27)28/h4-7,9,11,26-28H,8,10H2,1-3H3,(H2,21,22,23).
What are the key properties of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone?
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone has a molecular weight of 400.44 g/mol, XLogP of 1.30, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trihydroxymethoxymethyl)phenyl]ethanone is sourced from PubChem (CID 158653275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).