4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

C16H17N9O3 — CID 18465298

IUPAC4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N9O3/c17-15-21-13-12(18-9-19-13)14(22-15)23-5-7-24(8-6-23)16(26)20-10-1-3-11(4-2-10)25(27)28/h1-4,9H,5-8H2,(H,20,26)(H3,17,18,19,21,22)
InChIKeyLPYFCRQXKJPVRF-UHFFFAOYSA-N
MW383.37 g/mol
LogP1.20
Rot. Bonds3

About 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide

4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (PubChem CID 18465298) has the molecular formula C16H17N9O3 and a molecular weight of 383.37 g/mol. Its IUPAC name is 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
PubChem CID18465298
Molecular FormulaC16H17N9O3
Molecular Weight383.37 g/mol
Exact Mass383.15
IUPAC Name4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2[nH]cnc2n1
InChIInChI=1S/C16H17N9O3/c17-15-21-13-12(18-9-19-13)14(22-15)23-5-7-24(8-6-23)16(26)20-10-1-3-11(4-2-10)25(27)28/h1-4,9H,5-8H2,(H,20,26)(H3,17,18,19,21,22)
InChIKeyLPYFCRQXKJPVRF-UHFFFAOYSA-N
XLogP1.20
TPSA159.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.37
LogP ≤ 51.20
H-Bond Donors ≤ 53
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

[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-phenylmethanone
CID 39046359
1-[4-(2-amino-7H-purin-6-yl)piperazin-1-yl]-2-methylpropan-1-one
CID 166212074
N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
N-(4-nitrophenyl)piperazine-1-carboxamide
CID 22614387
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-3-methyl-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78116677
6-(4-propan-2-ylpiperazin-1-yl)-7H-purin-2-amine
CID 115669377
4-(7-chloroquinolin-4-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 134142480
N-(4-nitrophenyl)-4-(6,7,8-trimethoxyquinazolin-4-yl)piperazine-1-carboxamide
CID 22707512
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
CID 47040005
1-(2-amino-7H-purin-6-yl)-3-methylpyrrolidin-3-ol
CID 104623816
4-(2-amino-7H-purin-6-yl)piperazine-2,6-dione
CID 114785546

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide (CID 18465298) is 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is Nc1nc(N2CCN(C(=O)Nc3ccc([N+](=O)[O-])cc3)CC2)c2[nH]cnc2n1.
What is the InChIKey of 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
The InChIKey is LPYFCRQXKJPVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N9O3/c17-15-21-13-12(18-9-19-13)14(22-15)23-5-7-24(8-6-23)16(26)20-10-1-3-11(4-2-10)25(27)28/h1-4,9H,5-8H2,(H,20,26)(H3,17,18,19,21,22).
What are the key properties of 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide?
4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide has a molecular weight of 383.37 g/mol, XLogP of 1.20, 3 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-7H-purin-6-yl)-N-(4-nitrophenyl)piperazine-1-carboxamide is sourced from PubChem (CID 18465298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).