5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

C22H19FN8O — CID 134535758

IUPAC5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(Cc3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C22H19FN8O/c1-32-19-8-13(6-7-17(19)24)15-11-30(22-20(15)21(25)26-12-27-22)9-14-10-31(29-28-14)18-5-3-2-4-16(18)23/h2-8,10-12H,9,24H2,1H3,(H2,25,26,27)
InChIKeyAJQNTGVBPJGJDB-UHFFFAOYSA-N
MW430.45 g/mol
LogP3.04
Rot. Bonds5

About 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine

5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 134535758) has the molecular formula C22H19FN8O and a molecular weight of 430.45 g/mol. Its IUPAC name is 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound Name5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
PubChem CID134535758
Molecular FormulaC22H19FN8O
Molecular Weight430.45 g/mol
Exact Mass430.17
IUPAC Name5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
SMILESCOc1cc(-c2cn(Cc3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)ccc1N
InChIInChI=1S/C22H19FN8O/c1-32-19-8-13(6-7-17(19)24)15-11-30(22-20(15)21(25)26-12-27-22)9-14-10-31(29-28-14)18-5-3-2-4-16(18)23/h2-8,10-12H,9,24H2,1H3,(H2,25,26,27)
InChIKeyAJQNTGVBPJGJDB-UHFFFAOYSA-N
XLogP3.04
TPSA122.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.45
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(3-methoxypyrazin-2-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518795
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(4-methoxypyrimidin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518878
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-[4-methoxy-2-(trifluoromethyl)pyrimidin-5-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518630
7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-(1H-pyrrolo[2,3-b]pyridin-5-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 134528385
4-[4-amino-5-(4-amino-3-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-one
CID 22736390
7-[1-[1-(2-fluorophenyl)triazol-4-yl]propyl]-5-(4-methylphenyl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 142354847
N-[7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]-5-iodopyrrolo[2,3-d]pyrimidin-4-yl]-N'-methylmethanimidamide
CID 134536184
5-[2-(difluoromethyl)pyrimidin-5-yl]-7-[[1-(2-fluorophenyl)pyrazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518718
1-[4-amino-5-(4-amino-3-fluorophenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-methylpropan-2-ol
CID 162365122
5-(4-amino-3-methoxyphenyl)-7-(1,4-dioxaspiro[4.5]decan-8-yl)pyrrolo[2,3-d]pyrimidin-4-amine
CID 22736421
5-[6-(difluoromethoxy)-3-pyridinyl]-7-[(1S)-1-[1-(2-fluorophenyl)triazol-4-yl]propyl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 134518645
4-[4-amino-7-[[2-(2-fluorophenyl)-3H-pyrrol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-5-yl]-2-fluorobenzonitrile
CID 147215123

Frequently Asked Questions

What is the IUPAC name of 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The IUPAC name of 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 134535758) is 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The canonical SMILES for 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is COc1cc(-c2cn(Cc3cn(-c4ccccc4F)nn3)c3ncnc(N)c23)ccc1N.
What is the InChIKey of 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
The InChIKey is AJQNTGVBPJGJDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN8O/c1-32-19-8-13(6-7-17(19)24)15-11-30(22-20(15)21(25)26-12-27-22)9-14-10-31(29-28-14)18-5-3-2-4-16(18)23/h2-8,10-12H,9,24H2,1H3,(H2,25,26,27).
What are the key properties of 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine?
5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 430.45 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-amino-3-methoxyphenyl)-7-[[1-(2-fluorophenyl)triazol-4-yl]methyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 134535758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).