2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine

C19H18N10O2 — CID 155102748

IUPAC2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine
SMILESNc1nc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C19H18N10O2/c20-17-16-18(28(12-23-16)13-3-5-21-6-4-13)25-19(24-17)27-9-7-26(8-10-27)15-2-1-14(11-22-15)29(30)31/h1-6,11-12H,7-10H2,(H2,20,24,25)
InChIKeyILFMXFDAQTYZOC-UHFFFAOYSA-N
MW418.42 g/mol
LogP1.42
Rot. Bonds4

About 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine

2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine (PubChem CID 155102748) has the molecular formula C19H18N10O2 and a molecular weight of 418.42 g/mol. Its IUPAC name is 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine.

Molecular Properties

Compound Name2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine
PubChem CID155102748
Molecular FormulaC19H18N10O2
Molecular Weight418.42 g/mol
Exact Mass418.16
IUPAC Name2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine
SMILESNc1nc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc2c1ncn2-c1ccncc1
InChIInChI=1S/C19H18N10O2/c20-17-16-18(28(12-23-16)13-3-5-21-6-4-13)25-19(24-17)27-9-7-26(8-10-27)15-2-1-14(11-22-15)29(30)31/h1-6,11-12H,7-10H2,(H2,20,24,25)
InChIKeyILFMXFDAQTYZOC-UHFFFAOYSA-N
XLogP1.42
TPSA145.02 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.42
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

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 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine?
The IUPAC name of 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine (CID 155102748) is 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine.
What is the SMILES notation for 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine?
The canonical SMILES for 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine is Nc1nc(N2CCN(c3ccc([N+](=O)[O-])cn3)CC2)nc2c1ncn2-c1ccncc1.
What is the InChIKey of 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine?
The InChIKey is ILFMXFDAQTYZOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N10O2/c20-17-16-18(28(12-23-16)13-3-5-21-6-4-13)25-19(24-17)27-9-7-26(8-10-27)15-2-1-14(11-22-15)29(30)31/h1-6,11-12H,7-10H2,(H2,20,24,25).
What are the key properties of 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine?
2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine has a molecular weight of 418.42 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-nitro-2-pyridinyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-amine is sourced from PubChem (CID 155102748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).