2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

C17H19IN6O5 — CID 159583523

IUPAC2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)(C)C(=O)O.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9IN6O3.C5H10O2/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;1-5(2,3)4(6)7/h2-5H,1H3,(H2,14,15,16);1-3H3,(H,6,7)
InChIKeyMJHYHQDZXMMLOQ-UHFFFAOYSA-N
MW514.28 g/mol
LogP3.04
Rot. Bonds3

About 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine

2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (PubChem CID 159583523) has the molecular formula C17H19IN6O5 and a molecular weight of 514.28 g/mol. Its IUPAC name is 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.

Molecular Properties

Compound Name2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
PubChem CID159583523
Molecular FormulaC17H19IN6O5
Molecular Weight514.28 g/mol
Exact Mass514.05
IUPAC Name2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine
SMILESCC(C)(C)C(=O)O.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H9IN6O3.C5H10O2/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;1-5(2,3)4(6)7/h2-5H,1H3,(H2,14,15,16);1-3H3,(H,6,7)
InChIKeyMJHYHQDZXMMLOQ-UHFFFAOYSA-N
XLogP3.04
TPSA159.29 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.28
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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

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
1-(3-methoxy-4-nitrophenyl)-1,2,4-triazole
CID 58748366
4,5-dibromo-2-(3-methoxy-4-nitrophenyl)triazole
CID 154676900
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
2-(3-methoxy-4-nitrophenoxy)acetic acid
CID 47002219
1-(3-methoxy-4-nitrophenyl)ethanone
CID 11679990
1-(3-methoxy-4-nitrophenyl)pyrrolidin-2-one
CID 166609008
1-(3-methoxy-4-nitrophenyl)-2-methylimidazole
CID 11424789
1-(3-methoxy-4-nitrophenyl)azetidin-3-amine
CID 65249752
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
methyl 2-[1-(3-methoxy-4-nitrophenyl)piperidin-3-yl]-2-methylpropanoate
CID 133444504
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The IUPAC name of 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine (CID 159583523) is 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine.
What is the SMILES notation for 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The canonical SMILES for 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is CC(C)(C)C(=O)O.COc1cc(-n2nc(I)c3ncnc(N)c32)ccc1[N+](=O)[O-].
What is the InChIKey of 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
The InChIKey is MJHYHQDZXMMLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9IN6O3.C5H10O2/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;1-5(2,3)4(6)7/h2-5H,1H3,(H2,14,15,16);1-3H3,(H,6,7).
What are the key properties of 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine?
2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine has a molecular weight of 514.28 g/mol, XLogP of 3.04, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoic acid;3-iodo-1-(3-methoxy-4-nitrophenyl)pyrazolo[4,5-d]pyrimidin-7-amine is sourced from PubChem (CID 159583523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).