4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide

C26H28ClN9O3 — CID 23937772

IUPAC4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(NCc3ccccc3Cl)c3ncn(Cc4ccc([N+](=O)[O-])cc4)c3n2)CC1
InChIInChI=1S/C26H28ClN9O3/c1-2-28-26(37)34-13-11-33(12-14-34)25-31-23(29-15-19-5-3-4-6-21(19)27)22-24(32-25)35(17-30-22)16-18-7-9-20(10-8-18)36(38)39/h3-10,17H,2,11-16H2,1H3,(H,28,37)(H,29,31,32)
InChIKeyUECDDRLTVRVDDK-UHFFFAOYSA-N
MW550.02 g/mol
LogP3.90
Rot. Bonds8

About 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide

4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide (PubChem CID 23937772) has the molecular formula C26H28ClN9O3 and a molecular weight of 550.02 g/mol. Its IUPAC name is 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide
PubChem CID23937772
Molecular FormulaC26H28ClN9O3
Molecular Weight550.02 g/mol
Exact Mass549.20
IUPAC Name4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide
SMILESCCNC(=O)N1CCN(c2nc(NCc3ccccc3Cl)c3ncn(Cc4ccc([N+](=O)[O-])cc4)c3n2)CC1
InChIInChI=1S/C26H28ClN9O3/c1-2-28-26(37)34-13-11-33(12-14-34)25-31-23(29-15-19-5-3-4-6-21(19)27)22-24(32-25)35(17-30-22)16-18-7-9-20(10-8-18)36(38)39/h3-10,17H,2,11-16H2,1H3,(H,28,37)(H,29,31,32)
InChIKeyUECDDRLTVRVDDK-UHFFFAOYSA-N
XLogP3.90
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.02
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide?
The IUPAC name of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide (CID 23937772) is 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide?
The canonical SMILES for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide is CCNC(=O)N1CCN(c2nc(NCc3ccccc3Cl)c3ncn(Cc4ccc([N+](=O)[O-])cc4)c3n2)CC1.
What is the InChIKey of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide?
The InChIKey is UECDDRLTVRVDDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN9O3/c1-2-28-26(37)34-13-11-33(12-14-34)25-31-23(29-15-19-5-3-4-6-21(19)27)22-24(32-25)35(17-30-22)16-18-7-9-20(10-8-18)36(38)39/h3-10,17H,2,11-16H2,1H3,(H,28,37)(H,29,31,32).
What are the key properties of 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide?
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide has a molecular weight of 550.02 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-ethylpiperazine-1-carboxamide is sourced from PubChem (CID 23937772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).