4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride

C54H48Cl3FN16O6 — CID 158399421

IUPAC4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl.F.O=[N+]([O-])c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C27H22N8O3.C18H18N6O.C9H5ClN2O2.2ClH.FH/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;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;10-8-3-4-11-9-2-1-6(12(13)14)5-7(8)9;;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);1-5H;3*1H
InChIKeyZULSIFTVKVOMFK-UHFFFAOYSA-N
MW1142.44 g/mol
LogP12.30
Rot. Bonds12

About 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride

4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride (PubChem CID 158399421) has the molecular formula C54H48Cl3FN16O6 and a molecular weight of 1142.44 g/mol. Its IUPAC name is 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride.

Molecular Properties

Compound Name4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride
PubChem CID158399421
Molecular FormulaC54H48Cl3FN16O6
Molecular Weight1142.44 g/mol
Exact Mass1140.30
IUPAC Name4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride
SMILESCc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl.F.O=[N+]([O-])c1ccc2nccc(Cl)c2c1
InChIInChI=1S/C27H22N8O3.C18H18N6O.C9H5ClN2O2.2ClH.FH/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;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;10-8-3-4-11-9-2-1-6(12(13)14)5-7(8)9;;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);1-5H;3*1H
InChIKeyZULSIFTVKVOMFK-UHFFFAOYSA-N
XLogP12.30
TPSA335.97 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001142.44
LogP ≤ 512.30
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride with MolForge

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Related Compounds

N-[4-(3-chloro-4-fluoroanilino)-7-fluoroquinazolin-6-yl]-2-fluoro-5-nitrobenzamide
CID 162671740
4-chloro-N-[4-[[[7-methyl-2-(2-pyridin-2-ylethylamino)quinazolin-4-yl]amino]methyl]phenyl]benzamide
CID 68943946
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[[6-(dimethylamino)quinolin-4-yl]amino]benzamide
CID 59458014
N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-chloroquinolin-4-yl)amino]benzamide
CID 59458016
1-[4-(3-Chloro-4-fluoroanilino)quinazolin-6-yl]-3-[4-(4-methylpiperazine-1-carbonyl)phenyl]urea
CID 127037735
[4-[[4-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155809093
[4-[[4-[3-[(7-Chloroquinolin-4-yl)amino]propylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155810348
[4-[[4-[3-[(7-Chloroquinolin-4-yl)amino]propylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155810411
[4-[[4-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]pyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 155811673
N-[4-({[6-nitro-2-(methylamino)quinazolin-4-yl]amino}methyl)phenyl]nicotinamide
CID 68946979
[4-[[4-[6-[(7-Chloroquinolin-4-yl)amino]hexylamino]-6-methylpyrimidin-2-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 172462450
[4-[[2-[4-[(7-Chloroquinolin-4-yl)amino]butylamino]-6-methylpyrimidin-4-yl]amino]phenyl]-piperidin-1-ylmethanone
CID 172469065

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride?
The IUPAC name of 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride (CID 158399421) is 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride.
What is the SMILES notation for 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride?
The canonical SMILES for 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride is Cc1cc(Nc2ccc(NC(=O)c3ccc(N)cc3)cc2)nc(N)n1.Cc1cc(Nc2ccc(NC(=O)c3ccc(Nc4ccnc5ccc([N+](=O)[O-])cc45)cc3)cc2)nc(N)n1.Cl.Cl.F.O=[N+]([O-])c1ccc2nccc(Cl)c2c1.
What is the InChIKey of 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride?
The InChIKey is ZULSIFTVKVOMFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N8O3.C18H18N6O.C9H5ClN2O2.2ClH.FH/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;1-11-10-16(24-18(20)21-11)22-14-6-8-15(9-7-14)23-17(25)12-2-4-13(19)5-3-12;10-8-3-4-11-9-2-1-6(12(13)14)5-7(8)9;;;/h2-15H,1H3,(H,29,31)(H,33,36)(H3,28,30,32,34);2-10H,19H2,1H3,(H,23,25)(H3,20,21,22,24);1-5H;3*1H.
What are the key properties of 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride?
4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride has a molecular weight of 1142.44 g/mol, XLogP of 12.30, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]benzamide;N-[4-[(2-amino-6-methylpyrimidin-4-yl)amino]phenyl]-4-[(6-nitroquinolin-4-yl)amino]benzamide;4-chloro-6-nitroquinoline;dihydrochloride;hydrofluoride is sourced from PubChem (CID 158399421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).