1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

C24H20I2N12O4 — CID 161407904

IUPAC1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1cc(-n2nc(I)c3ncnc(N)c32)ccc1N.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9IN6O3.C12H11IN6O/c1-22-8-4-6(2-3-7(8)19(20)21)18-10-9(11(13)17-18)15-5-16-12(10)14;1-20-8-4-6(2-3-7(8)14)19-10-9(11(13)18-19)16-5-17-12(10)15/h2-5H,1H3,(H2,14,15,16);2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyVVBZMYFKMXPAAB-UHFFFAOYSA-N
MW794.31 g/mol
LogP3.51
Rot. Bonds5

About 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 161407904) has the molecular formula C24H20I2N12O4 and a molecular weight of 794.31 g/mol. Its IUPAC name is 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID161407904
Molecular FormulaC24H20I2N12O4
Molecular Weight794.31 g/mol
Exact Mass793.98
IUPAC Name1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCOc1cc(-n2nc(I)c3ncnc(N)c32)ccc1N.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9IN6O3.C12H11IN6O/c1-22-8-4-6(2-3-7(8)19(20)21)18-10-9(11(13)17-18)15-5-16-12(10)14;1-20-8-4-6(2-3-7(8)14)19-10-9(11(13)18-19)16-5-17-12(10)15/h2-5H,1H3,(H2,14,15,16);2-5H,14H2,1H3,(H2,15,16,17)
InChIKeyVVBZMYFKMXPAAB-UHFFFAOYSA-N
XLogP3.51
TPSA226.86 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.31
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
CID 159583523
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-methoxy-4-(4-morpholin-4-ylpiperidin-1-yl)aniline;4-[1-(3-methoxy-4-nitrophenyl)piperidin-4-yl]morpholine
CID 158570473
1-(3-methoxy-4-nitrophenyl)-2-methylimidazole
CID 11424789
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
6-(5-chloro-2-nitrophenoxy)-5-methylpyrimidin-4-amine
CID 80873761
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-methoxy-4-nitrophenyl)-2,2-dimethylpiperazine
CID 65462208
4-bromo-1-(3-methoxy-4-nitrophenyl)pyrazole
CID 63677500

Frequently Asked Questions

What is the IUPAC name of 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 161407904) is 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1N.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is VVBZMYFKMXPAAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN6O3.C12H11IN6O/c1-22-8-4-6(2-3-7(8)19(20)21)18-10-9(11(13)17-18)15-5-16-12(10)14;1-20-8-4-6(2-3-7(8)14)19-10-9(11(13)18-19)16-5-17-12(10)15/h2-5H,1H3,(H2,14,15,16);2-5H,14H2,1H3,(H2,15,16,17).
What are the key properties of 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 794.31 g/mol, XLogP of 3.51, 5 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-amino-3-methoxyphenyl)-3-iodopyrazolo[4,5-d]pyrimidin-7-amine;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 161407904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).