7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine

C22H24ClN5 — CID 14724199

IUPAC7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine
SMILESCN1CCN(CC#CCN(c2ccnc3cc(Cl)ccc23)n2cccc2)CC1
InChIInChI=1S/C22H24ClN5/c1-25-14-16-26(17-15-25)10-2-5-13-28(27-11-3-4-12-27)22-8-9-24-21-18-19(23)6-7-20(21)22/h3-4,6-9,11-12,18H,10,13-17H2,1H3
InChIKeyJKPPTMXGZJVPAP-UHFFFAOYSA-N
MW393.92 g/mol
LogP3.21
Rot. Bonds4

About 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine

7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine (PubChem CID 14724199) has the molecular formula C22H24ClN5 and a molecular weight of 393.92 g/mol. Its IUPAC name is 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine.

Molecular Properties

Compound Name7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine
PubChem CID14724199
Molecular FormulaC22H24ClN5
Molecular Weight393.92 g/mol
Exact Mass393.17
IUPAC Name7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine
SMILESCN1CCN(CC#CCN(c2ccnc3cc(Cl)ccc23)n2cccc2)CC1
InChIInChI=1S/C22H24ClN5/c1-25-14-16-26(17-15-25)10-2-5-13-28(27-11-3-4-12-27)22-8-9-24-21-18-19(23)6-7-20(21)22/h3-4,6-9,11-12,18H,10,13-17H2,1H3
InChIKeyJKPPTMXGZJVPAP-UHFFFAOYSA-N
XLogP3.21
TPSA27.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.92
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-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 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine?
The IUPAC name of 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine (CID 14724199) is 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine.
What is the SMILES notation for 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine?
The canonical SMILES for 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine is CN1CCN(CC#CCN(c2ccnc3cc(Cl)ccc23)n2cccc2)CC1.
What is the InChIKey of 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine?
The InChIKey is JKPPTMXGZJVPAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24ClN5/c1-25-14-16-26(17-15-25)10-2-5-13-28(27-11-3-4-12-27)22-8-9-24-21-18-19(23)6-7-20(21)22/h3-4,6-9,11-12,18H,10,13-17H2,1H3.
What are the key properties of 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine?
7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine has a molecular weight of 393.92 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-N-[4-(4-methylpiperazin-1-yl)but-2-ynyl]-N-pyrrol-1-ylquinolin-4-amine is sourced from PubChem (CID 14724199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).