6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide

C21H22ClN5O — CID 87909190

IUPAC6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)nc3)cc12
InChIInChI=1S/C21H22ClN5O/c1-14-11-20(27-9-7-26(2)8-10-27)25-18-5-4-16(12-17(14)18)24-21(28)15-3-6-19(22)23-13-15/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)
InChIKeyDQHRWMIHFADISI-UHFFFAOYSA-N
MW395.89 g/mol
LogP3.60
Rot. Bonds3

About 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide

6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide (PubChem CID 87909190) has the molecular formula C21H22ClN5O and a molecular weight of 395.89 g/mol. Its IUPAC name is 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
PubChem CID87909190
Molecular FormulaC21H22ClN5O
Molecular Weight395.89 g/mol
Exact Mass395.15
IUPAC Name6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide
SMILESCc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)nc3)cc12
InChIInChI=1S/C21H22ClN5O/c1-14-11-20(27-9-7-26(2)8-10-27)25-18-5-4-16(12-17(14)18)24-21(28)15-3-6-19(22)23-13-15/h3-6,11-13H,7-10H2,1-2H3,(H,24,28)
InChIKeyDQHRWMIHFADISI-UHFFFAOYSA-N
XLogP3.60
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.89
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide (CID 87909190) is 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide is Cc1cc(N2CCN(C)CC2)nc2ccc(NC(=O)c3ccc(Cl)nc3)cc12.
What is the InChIKey of 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
The InChIKey is DQHRWMIHFADISI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClN5O/c1-14-11-20(27-9-7-26(2)8-10-27)25-18-5-4-16(12-17(14)18)24-21(28)15-3-6-19(22)23-13-15/h3-6,11-13H,7-10H2,1-2H3,(H,24,28).
What are the key properties of 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide?
6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide has a molecular weight of 395.89 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-methyl-2-(4-methylpiperazin-1-yl)quinolin-6-yl]pyridine-3-carboxamide is sourced from PubChem (CID 87909190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).