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

C20H24N4O2 — CID 158820054

IUPAC1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])OCc1ccc(CC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H24N4O2/c1-20(2,3)24-10-15(17-18(21)22-12-23-19(17)24)16(25)9-13-5-7-14(8-6-13)11-26-4/h5-8,10,12H,9,11H2,1-4H3,(H2,21,22,23)/i4D3
InChIKeyIVTFQRUZMMOVNU-GKOSEXJESA-N
MW355.46 g/mol
LogP3.34
Rot. Bonds6

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

1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone (PubChem CID 158820054) has the molecular formula C20H24N4O2 and a molecular weight of 355.46 g/mol. Its IUPAC name is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone.

Molecular Properties

Compound Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone
PubChem CID158820054
Molecular FormulaC20H24N4O2
Molecular Weight355.46 g/mol
Exact Mass355.21
IUPAC Name1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone
SMILES[2H]C([2H])([2H])OCc1ccc(CC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1
InChIInChI=1S/C20H24N4O2/c1-20(2,3)24-10-15(17-18(21)22-12-23-19(17)24)16(25)9-13-5-7-14(8-6-13)11-26-4/h5-8,10,12H,9,11H2,1-4H3,(H2,21,22,23)/i4D3
InChIKeyIVTFQRUZMMOVNU-GKOSEXJESA-N
XLogP3.34
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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)ethanone;(2-methylpropan-2-yl)oxymethylbenzene
CID 157341461
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-N-[3-fluoro-4-(methoxymethyl)phenyl]-7-(1-hydroxy-2-methylpropan-2-yl)pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 155073850
4-amino-7-[(4-tert-butylphenyl)methyl]pyrrolo[2,3-d]pyrimidine-5-carboxamide
CID 510433
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
(4-amino-7-butan-2-ylpyrrolo[2,3-d]pyrimidin-5-yl)-phenylmethanone
CID 141090867
5-iodo-7-(trideuteriomethyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 176888439

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone?
The IUPAC name of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone (CID 158820054) is 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone.
What is the SMILES notation for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone?
The canonical SMILES for 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone is [2H]C([2H])([2H])OCc1ccc(CC(=O)c2cn(C(C)(C)C)c3ncnc(N)c23)cc1.
What is the InChIKey of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone?
The InChIKey is IVTFQRUZMMOVNU-GKOSEXJESA-N. The full InChI is InChI=1S/C20H24N4O2/c1-20(2,3)24-10-15(17-18(21)22-12-23-19(17)24)16(25)9-13-5-7-14(8-6-13)11-26-4/h5-8,10,12H,9,11H2,1-4H3,(H2,21,22,23)/i4D3.
What are the key properties of 1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone?
1-(4-amino-7-tert-butylpyrrolo[2,3-d]pyrimidin-5-yl)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone has a molecular weight of 355.46 g/mol, XLogP of 3.34, 6 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)-2-[4-(trideuteriomethoxymethyl)phenyl]ethanone is sourced from PubChem (CID 158820054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).