2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine

C26H32N8O2 — CID 162353544

IUPAC2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2nc(N3CC(N4CCN(C5CNC5)CC4)C3)nc3ccccc23)cc1
InChIInChI=1S/C26H32N8O2/c35-34(36)20-7-5-19(6-8-20)9-10-28-25-23-3-1-2-4-24(23)29-26(30-25)33-17-22(18-33)32-13-11-31(12-14-32)21-15-27-16-21/h1-8,21-22,27H,9-18H2,(H,28,29,30)
InChIKeyCBGTZOIJCFYWAW-UHFFFAOYSA-N
MW488.60 g/mol
LogP1.97
Rot. Bonds8

About 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine

2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine (PubChem CID 162353544) has the molecular formula C26H32N8O2 and a molecular weight of 488.60 g/mol. Its IUPAC name is 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine.

Molecular Properties

Compound Name2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
PubChem CID162353544
Molecular FormulaC26H32N8O2
Molecular Weight488.60 g/mol
Exact Mass488.26
IUPAC Name2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine
SMILESO=[N+]([O-])c1ccc(CCNc2nc(N3CC(N4CCN(C5CNC5)CC4)C3)nc3ccccc23)cc1
InChIInChI=1S/C26H32N8O2/c35-34(36)20-7-5-19(6-8-20)9-10-28-25-23-3-1-2-4-24(23)29-26(30-25)33-17-22(18-33)32-13-11-31(12-14-32)21-15-27-16-21/h1-8,21-22,27H,9-18H2,(H,28,29,30)
InChIKeyCBGTZOIJCFYWAW-UHFFFAOYSA-N
XLogP1.97
TPSA102.70 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 51.97
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The IUPAC name of 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine (CID 162353544) is 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine.
What is the SMILES notation for 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The canonical SMILES for 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine is O=[N+]([O-])c1ccc(CCNc2nc(N3CC(N4CCN(C5CNC5)CC4)C3)nc3ccccc23)cc1.
What is the InChIKey of 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
The InChIKey is CBGTZOIJCFYWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O2/c35-34(36)20-7-5-19(6-8-20)9-10-28-25-23-3-1-2-4-24(23)29-26(30-25)33-17-22(18-33)32-13-11-31(12-14-32)21-15-27-16-21/h1-8,21-22,27H,9-18H2,(H,28,29,30).
What are the key properties of 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine?
2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine has a molecular weight of 488.60 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(azetidin-3-yl)piperazin-1-yl]azetidin-1-yl]-N-[2-(4-nitrophenyl)ethyl]quinazolin-4-amine is sourced from PubChem (CID 162353544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).