4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

C26H27N9O3 — CID 23964231

IUPAC4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESC=CCNc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H27N9O3/c1-2-12-27-23-22-24(34(18-28-22)17-19-6-4-3-5-7-19)31-25(30-23)32-13-15-33(16-14-32)26(36)29-20-8-10-21(11-9-20)35(37)38/h2-11,18H,1,12-17H2,(H,29,36)(H,27,30,31)
InChIKeyVGUANXZFDDYBIH-UHFFFAOYSA-N
MW513.56 g/mol
LogP3.73
Rot. Bonds8

About 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide

4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 23964231) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID23964231
Molecular FormulaC26H27N9O3
Molecular Weight513.56 g/mol
Exact Mass513.22
IUPAC Name4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESC=CCNc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2Cc1ccccc1
InChIInChI=1S/C26H27N9O3/c1-2-12-27-23-22-24(34(18-28-22)17-19-6-4-3-5-7-19)31-25(30-23)32-13-15-33(16-14-32)26(36)29-20-8-10-21(11-9-20)35(37)38/h2-11,18H,1,12-17H2,(H,29,36)(H,27,30,31)
InChIKeyVGUANXZFDDYBIH-UHFFFAOYSA-N
XLogP3.73
TPSA134.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.56
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-(4-methoxyphenyl)-4-[9-[(4-nitrophenyl)methyl]-6-(prop-2-enylamino)purin-2-yl]piperazine-1-carboxamide
CID 23963114
4-[9-benzyl-6-(oxolan-2-ylmethylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 23741940
4-[6-[(2-chlorophenyl)methylamino]-9-[(4-nitrophenyl)methyl]purin-2-yl]-N-(4-methylphenyl)piperazine-1-carboxamide
CID 23740320
[4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]piperazin-1-yl]-(4-methylphenyl)methanone
CID 23907939
4-[(4-chlorophenyl)methyl]-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 17299501
4-benzhydryl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 2933426
[4-[6-[(2-chlorophenyl)methylamino]-9-[(3-methylphenyl)methyl]purin-2-yl]piperazin-1-yl]-(4-methoxyphenyl)methanone
CID 23992148
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
2-[[[9-benzyl-2-[(2-hydroxy-2-methylpentan-3-yl)amino]purin-6-yl]amino]methyl]-4-nitrophenol
CID 66799390
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
4-[4-(4-nitrophenyl)piperazine-1-carbonyl]-N-phenylpiperidine-1-carboxamide
CID 27231869
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 134142480

Frequently Asked Questions

What is the IUPAC name of 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 23964231) is 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is C=CCNc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)nc2c1ncn2Cc1ccccc1.
What is the InChIKey of 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is VGUANXZFDDYBIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-2-12-27-23-22-24(34(18-28-22)17-19-6-4-3-5-7-19)31-25(30-23)32-13-15-33(16-14-32)26(36)29-20-8-10-21(11-9-20)35(37)38/h2-11,18H,1,12-17H2,(H,29,36)(H,27,30,31).
What are the key properties of 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 513.56 g/mol, XLogP of 3.73, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[9-benzyl-6-(prop-2-enylamino)purin-2-yl]-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 23964231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).