2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide

C25H22ClN7O3 — CID 3386226

IUPAC2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12
InChIInChI=1S/C25H22ClN7O3/c1-16-13-23(31-9-11-32(12-10-31)25-27-7-2-8-28-25)30-22-6-3-17(14-20(16)22)29-24(34)19-5-4-18(33(35)36)15-21(19)26/h2-8,13-15H,9-12H2,1H3,(H,29,34)
InChIKeyMDHONNPXTNSTTO-UHFFFAOYSA-N
MW503.95 g/mol
LogP4.47
Rot. Bonds5

About 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide

2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide (PubChem CID 3386226) has the molecular formula C25H22ClN7O3 and a molecular weight of 503.95 g/mol. Its IUPAC name is 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide.

Molecular Properties

Compound Name2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide
PubChem CID3386226
Molecular FormulaC25H22ClN7O3
Molecular Weight503.95 g/mol
Exact Mass503.15
IUPAC Name2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide
SMILESCc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12
InChIInChI=1S/C25H22ClN7O3/c1-16-13-23(31-9-11-32(12-10-31)25-27-7-2-8-28-25)30-22-6-3-17(14-20(16)22)29-24(34)19-5-4-18(33(35)36)15-21(19)26/h2-8,13-15H,9-12H2,1H3,(H,29,34)
InChIKeyMDHONNPXTNSTTO-UHFFFAOYSA-N
XLogP4.47
TPSA117.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.95
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide?
The IUPAC name of 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide (CID 3386226) is 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide.
What is the SMILES notation for 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide?
The canonical SMILES for 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide is Cc1cc(N2CCN(c3ncccn3)CC2)nc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3Cl)cc12.
What is the InChIKey of 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide?
The InChIKey is MDHONNPXTNSTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClN7O3/c1-16-13-23(31-9-11-32(12-10-31)25-27-7-2-8-28-25)30-22-6-3-17(14-20(16)22)29-24(34)19-5-4-18(33(35)36)15-21(19)26/h2-8,13-15H,9-12H2,1H3,(H,29,34).
What are the key properties of 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide?
2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide has a molecular weight of 503.95 g/mol, XLogP of 4.47, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-methyl-2-(4-pyrimidin-2-ylpiperazin-1-yl)quinolin-6-yl]-4-nitrobenzamide is sourced from PubChem (CID 3386226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).