N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride

C27H23ClN8O3 — CID 24857961

IUPACN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl
InChIInChI=1S/C27H22N8O3.ClH/c1-16-14-25(34-27(28)30-16)32-19-6-8-20(9-7-19)33-26(36)17-2-4-18(5-3-17)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);1H
InChIKeyGAJPGLDHAQJFHZ-UHFFFAOYSA-N
MW542.99 g/mol
LogP5.98
Rot. Bonds7

About N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride

N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride (PubChem CID 24857961) has the molecular formula C27H23ClN8O3 and a molecular weight of 542.99 g/mol. Its IUPAC name is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride
PubChem CID24857961
Molecular FormulaC27H23ClN8O3
Molecular Weight542.99 g/mol
Exact Mass542.16
IUPAC NameN-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl
InChIInChI=1S/C27H22N8O3.ClH/c1-16-14-25(34-27(28)30-16)32-19-6-8-20(9-7-19)33-26(36)17-2-4-18(5-3-17)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);1H
InChIKeyGAJPGLDHAQJFHZ-UHFFFAOYSA-N
XLogP5.98
TPSA160.99 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.99
LogP ≤ 55.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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 N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride?
The IUPAC name of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride (CID 24857961) is N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride.
What is the SMILES notation for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride?
The canonical SMILES for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride is Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.
What is the InChIKey of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride?
The InChIKey is GAJPGLDHAQJFHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3.ClH/c1-16-14-25(34-27(28)30-16)32-19-6-8-20(9-7-19)33-26(36)17-2-4-18(5-3-17)31-24-12-13-29-23-11-10-21(35(37)38)15-22(23)24;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);1H.
What are the key properties of N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride?
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride has a molecular weight of 542.99 g/mol, XLogP of 5.98, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;hydrochloride is sourced from PubChem (CID 24857961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).