6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

C12H12N6O3 — CID 21416629

IUPAC6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1nc(N)c2c(-c3ccc([N+](=O)[O-])o3)nn(C)c2n1
InChIInChI=1S/C12H12N6O3/c1-3-7-14-11(13)9-10(16-17(2)12(9)15-7)6-4-5-8(21-6)18(19)20/h4-5H,3H2,1-2H3,(H2,13,14,15)
InChIKeyXNGRDKBMPOZYGU-UHFFFAOYSA-N
MW288.27 g/mol
LogP1.68
Rot. Bonds3

About 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine

6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 21416629) has the molecular formula C12H12N6O3 and a molecular weight of 288.27 g/mol. Its IUPAC name is 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID21416629
Molecular FormulaC12H12N6O3
Molecular Weight288.27 g/mol
Exact Mass288.10
IUPAC Name6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCc1nc(N)c2c(-c3ccc([N+](=O)[O-])o3)nn(C)c2n1
InChIInChI=1S/C12H12N6O3/c1-3-7-14-11(13)9-10(16-17(2)12(9)15-7)6-4-5-8(21-6)18(19)20/h4-5H,3H2,1-2H3,(H2,13,14,15)
InChIKeyXNGRDKBMPOZYGU-UHFFFAOYSA-N
XLogP1.68
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.27
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

6-bromo-7-methyl-2-(5-nitrofuran-2-yl)imidazo[1,2-a]pyridin-3-amine
CID 79736809
5-iodo-4-(5-nitrofuran-2-yl)-1,3-thiazol-2-amine
CID 12007693
2-amino-6-chloro-4-(5-nitrofuran-2-yl)pyridine-3,5-dicarbonitrile
CID 641460
2-methylsulfanyl-5-(5-nitrofuran-2-yl)-1,3-thiazol-4-amine
CID 13327587
1,4,6-trimethyl-5-nitropyrazolo[3,4-b]pyridin-3-amine
CID 5299649
2-(5-ethyl-2-methyl-1,2,4-triazol-3-yl)-4-nitroaniline
CID 62720513
ethyl N-[[1-ethyl-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54485397
5-amino-3-(5-nitrofuran-2-yl)-1,2-oxazole-4-carboxylic acid
CID 154119758
5-methyl-1-methylsulfanyl-4-(5-nitrofuran-2-yl)triazole
CID 20980282
2-ethyl-6-methoxy-5-nitropyrimidin-4-amine
CID 82454741
4-methyl-6-(5-nitrofuran-2-yl)-3-sulfanylidene-2H-1,2,4-triazin-5-one
CID 134123340
ethyl N-[[1-(2-chlorophenyl)-3-(5-nitrofuran-2-yl)pyrazol-4-yl]methylideneamino]carbamate
CID 54142752

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine (CID 21416629) is 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is CCc1nc(N)c2c(-c3ccc([N+](=O)[O-])o3)nn(C)c2n1.
What is the InChIKey of 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is XNGRDKBMPOZYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6O3/c1-3-7-14-11(13)9-10(16-17(2)12(9)15-7)6-4-5-8(21-6)18(19)20/h4-5H,3H2,1-2H3,(H2,13,14,15).
What are the key properties of 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine?
6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 288.27 g/mol, XLogP of 1.68, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-1-methyl-3-(5-nitrofuran-2-yl)pyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 21416629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).