4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine

C27H27N9O2 — CID 46884134

IUPAC4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
SMILESO=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIInChI=1S/C27H27N9O2/c37-36(38)22-8-3-6-20(18-22)24-25-23(19-21-7-1-2-13-35(21)25)26(32-31-24)28-11-5-12-33-14-16-34(17-15-33)27-29-9-4-10-30-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,28,32)
InChIKeyDDMRQLQHDIEXGM-UHFFFAOYSA-N
MW509.57 g/mol
LogP3.87
Rot. Bonds8

About 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine

4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine (PubChem CID 46884134) has the molecular formula C27H27N9O2 and a molecular weight of 509.57 g/mol. Its IUPAC name is 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine.

Molecular Properties

Compound Name4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
PubChem CID46884134
Molecular FormulaC27H27N9O2
Molecular Weight509.57 g/mol
Exact Mass509.23
IUPAC Name4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
SMILESO=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIInChI=1S/C27H27N9O2/c37-36(38)22-8-3-6-20(18-22)24-25-23(19-21-7-1-2-13-35(21)25)26(32-31-24)28-11-5-12-33-14-16-34(17-15-33)27-29-9-4-10-30-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,28,32)
InChIKeyDDMRQLQHDIEXGM-UHFFFAOYSA-N
XLogP3.87
TPSA117.62 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.57
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine 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-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The IUPAC name of 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine (CID 46884134) is 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine.
What is the SMILES notation for 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The canonical SMILES for 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine is O=[N+]([O-])c1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1.
What is the InChIKey of 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The InChIKey is DDMRQLQHDIEXGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N9O2/c37-36(38)22-8-3-6-20(18-22)24-25-23(19-21-7-1-2-13-35(21)25)26(32-31-24)28-11-5-12-33-14-16-34(17-15-33)27-29-9-4-10-30-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,28,32).
What are the key properties of 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine has a molecular weight of 509.57 g/mol, XLogP of 3.87, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine is sourced from PubChem (CID 46884134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).