4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

C16H12N6O3 — CID 22015489

IUPAC4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C16H12N6O3/c17-16-19-14(13-5-2-6-25-13)12-8-18-21(15(12)20-16)9-10-3-1-4-11(7-10)22(23)24/h1-8H,9H2,(H2,17,19,20)
InChIKeyLBRPYUOVBLAKJP-UHFFFAOYSA-N
MW336.31 g/mol
LogP2.62
Rot. Bonds4

About 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine

4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 22015489) has the molecular formula C16H12N6O3 and a molecular weight of 336.31 g/mol. Its IUPAC name is 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID22015489
Molecular FormulaC16H12N6O3
Molecular Weight336.31 g/mol
Exact Mass336.10
IUPAC Name4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine
SMILESNc1nc(-c2ccco2)c2cnn(Cc3cccc([N+](=O)[O-])c3)c2n1
InChIInChI=1S/C16H12N6O3/c17-16-19-14(13-5-2-6-25-13)12-8-18-21(15(12)20-16)9-10-3-1-4-11(7-10)22(23)24/h1-8H,9H2,(H2,17,19,20)
InChIKeyLBRPYUOVBLAKJP-UHFFFAOYSA-N
XLogP2.62
TPSA125.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.31
LogP ≤ 52.62
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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Frequently Asked Questions

What is the IUPAC name of 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine (CID 22015489) is 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is Nc1nc(-c2ccco2)c2cnn(Cc3cccc([N+](=O)[O-])c3)c2n1.
What is the InChIKey of 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is LBRPYUOVBLAKJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N6O3/c17-16-19-14(13-5-2-6-25-13)12-8-18-21(15(12)20-16)9-10-3-1-4-11(7-10)22(23)24/h1-8H,9H2,(H2,17,19,20).
What are the key properties of 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine?
4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 336.31 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(furan-2-yl)-1-[(3-nitrophenyl)methyl]pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 22015489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).