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

C27H27ClN8 — CID 46884096

IUPAC4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
SMILESClc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIInChI=1S/C27H27ClN8/c28-21-7-3-6-20(18-21)24-25-23(19-22-8-1-2-13-36(22)25)26(33-32-24)29-11-5-12-34-14-16-35(17-15-34)27-30-9-4-10-31-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,29,33)
InChIKeyJLJJZRMTFDPJJG-UHFFFAOYSA-N
MW499.02 g/mol
LogP4.62
Rot. Bonds7

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

4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine (PubChem CID 46884096) has the molecular formula C27H27ClN8 and a molecular weight of 499.02 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
PubChem CID46884096
Molecular FormulaC27H27ClN8
Molecular Weight499.02 g/mol
Exact Mass498.20
IUPAC Name4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine
SMILESClc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1
InChIInChI=1S/C27H27ClN8/c28-21-7-3-6-20(18-21)24-25-23(19-22-8-1-2-13-36(22)25)26(33-32-24)29-11-5-12-34-14-16-35(17-15-34)27-30-9-4-10-31-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,29,33)
InChIKeyJLJJZRMTFDPJJG-UHFFFAOYSA-N
XLogP4.62
TPSA74.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.02
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The IUPAC name of 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine (CID 46884096) is 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The canonical SMILES for 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine is Clc1cccc(-c2nnc(NCCCN3CCN(c4ncccn4)CC3)c3cc4ccccn4c23)c1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
The InChIKey is JLJJZRMTFDPJJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27ClN8/c28-21-7-3-6-20(18-21)24-25-23(19-22-8-1-2-13-36(22)25)26(33-32-24)29-11-5-12-34-14-16-35(17-15-34)27-30-9-4-10-31-27/h1-4,6-10,13,18-19H,5,11-12,14-17H2,(H,29,33).
What are the key properties of 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine?
4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine has a molecular weight of 499.02 g/mol, XLogP of 4.62, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propyl]pyridazino[4,5-b]indolizin-1-amine is sourced from PubChem (CID 46884096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).