methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine

C23H26N8O3S — CID 155518569

IUPACmethanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H22N8.CH4O3S/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;1-5(2,3)4/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);1H3,(H,2,3,4)
InChIKeyAVMJDMJTKSSTLZ-UHFFFAOYSA-N
MW494.58 g/mol
LogP2.48
Rot. Bonds4

About methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine

methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine (PubChem CID 155518569) has the molecular formula C23H26N8O3S and a molecular weight of 494.58 g/mol. Its IUPAC name is methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine.

Molecular Properties

Compound Namemethanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
PubChem CID155518569
Molecular FormulaC23H26N8O3S
Molecular Weight494.58 g/mol
Exact Mass494.18
IUPAC Namemethanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine
SMILESCN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.CS(=O)(=O)O
InChIInChI=1S/C22H22N8.CH4O3S/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;1-5(2,3)4/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);1H3,(H,2,3,4)
InChIKeyAVMJDMJTKSSTLZ-UHFFFAOYSA-N
XLogP2.48
TPSA137.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-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 methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The IUPAC name of methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine (CID 155518569) is methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine.
What is the SMILES notation for methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The canonical SMILES for methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine is CN1CCN(c2ncc(-c3ccc4c(Nc5cnccn5)ccnc4c3)cn2)CC1.CS(=O)(=O)O.
What is the InChIKey of methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
The InChIKey is AVMJDMJTKSSTLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N8.CH4O3S/c1-29-8-10-30(11-9-29)22-26-13-17(14-27-22)16-2-3-18-19(4-5-24-20(18)12-16)28-21-15-23-6-7-25-21;1-5(2,3)4/h2-7,12-15H,8-11H2,1H3,(H,24,25,28);1H3,(H,2,3,4).
What are the key properties of methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine?
methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine has a molecular weight of 494.58 g/mol, XLogP of 2.48, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methanesulfonic acid;7-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]-N-pyrazin-2-ylquinolin-4-amine is sourced from PubChem (CID 155518569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).