N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride

C66H66Cl6N22O5 — CID 160748443

IUPACN-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
SMILESCC(=O)c1ccc(CNc2nc(Cl)nc3nc[nH]c23)cc1.COCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.COCCn1cnc2c(NCc3ccc(C(C)=O)cc3)nc(Cl)nc21.Cc1ccc(CN)cc1.Cl.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C22H22ClN7O2.C17H18ClN5O2.C14H12ClN5O.C8H11N.C5H2Cl2N4.ClH/c1-32-11-10-30-13-26-18-19(28-22(23)29-20(18)30)25-12-14-6-8-15(9-7-14)21(31)27-17-5-3-2-4-16(17)24;1-11(24)13-5-3-12(4-6-13)9-19-15-14-16(22-17(18)21-15)23(10-20-14)7-8-25-2;1-8(21)10-4-2-9(3-5-10)6-16-12-11-13(18-7-17-11)20-14(15)19-12;1-7-2-4-8(6-9)5-3-7;6-3-2-4(9-1-8-2)11-5(7)10-3;/h2-9,13H,10-12,24H2,1H3,(H,27,31)(H,25,28,29);3-6,10H,7-9H2,1-2H3,(H,19,21,22);2-5,7H,6H2,1H3,(H2,16,17,18,19,20);2-5H,6,9H2,1H3;1H,(H,8,9,10,11);1H
InChIKeyQQPRGGSDNBSCDL-UHFFFAOYSA-N
MW1460.12 g/mol
LogP12.87
Rot. Bonds20

About N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride

N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride (PubChem CID 160748443) has the molecular formula C66H66Cl6N22O5 and a molecular weight of 1460.12 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride.

Molecular Properties

Compound NameN-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
PubChem CID160748443
Molecular FormulaC66H66Cl6N22O5
Molecular Weight1460.12 g/mol
Exact Mass1456.37
IUPAC NameN-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride
SMILESCC(=O)c1ccc(CNc2nc(Cl)nc3nc[nH]c23)cc1.COCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.COCCn1cnc2c(NCc3ccc(C(C)=O)cc3)nc(Cl)nc21.Cc1ccc(CN)cc1.Cl.Clc1nc(Cl)c2[nH]cnc2n1
InChIInChI=1S/C22H22ClN7O2.C17H18ClN5O2.C14H12ClN5O.C8H11N.C5H2Cl2N4.ClH/c1-32-11-10-30-13-26-18-19(28-22(23)29-20(18)30)25-12-14-6-8-15(9-7-14)21(31)27-17-5-3-2-4-16(17)24;1-11(24)13-5-3-12(4-6-13)9-19-15-14-16(22-17(18)21-15)23(10-20-14)7-8-25-2;1-8(21)10-4-2-9(3-5-10)6-16-12-11-13(18-7-17-11)20-14(15)19-12;1-7-2-4-8(6-9)5-3-7;6-3-2-4(9-1-8-2)11-5(7)10-3;/h2-9,13H,10-12,24H2,1H3,(H,27,31)(H,25,28,29);3-6,10H,7-9H2,1-2H3,(H,19,21,22);2-5,7H,6H2,1H3,(H2,16,17,18,19,20);2-5H,6,9H2,1H3;1H,(H,8,9,10,11);1H
InChIKeyQQPRGGSDNBSCDL-UHFFFAOYSA-N
XLogP12.87
TPSA365.95 Ų
H-Bond Donors8
H-Bond Acceptors24
Rotatable Bonds20
Heavy Atoms99
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001460.12
LogP ≤ 512.87
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1024

Computed Properties (RDKit)

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

Analyze N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride with MolForge

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Related Compounds

N-(2-aminophenyl)-4-[[(9-butyl-2-chloropurin-6-yl)amino]methyl]benzamide
CID 10114795
N-(2-aminophenyl)-4-[[(4,6-dimethyl-1,3,5-triazin-2-yl)amino]methyl]benzamide;2-chloro-4,6-dimethyl-1,3,5-triazine;4,6-dimethyl-N-[(4-methylphenyl)methyl]-1,3,5-triazin-2-amine;(4-methylphenyl)methanamine;hydrochloride
CID 158664905
N-(2-aminophenyl)-4-[[[4-(2-phenylethylamino)-1,3,5-triazin-2-yl]amino]methyl]benzamide;6-chloro-2-N-[(4-methylphenyl)methyl]-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine;2-N-[(4-methylphenyl)methyl]-4-N-(2-phenylethyl)-1,3,5-triazine-2,4-diamine
CID 158055294
4-[[2-chloro-6-[(4-methoxyphenyl)methylamino]purin-9-yl]methyl]benzamide
CID 121390711
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
CID 162672222
2,6-dichloro-9-[(4-methoxyphenyl)methyl]purine;2,6-dichloro-7H-purine
CID 158330316
(3-acetamidophenyl)boronic acid;(2R)-2-aminobutan-1-ol;(4-bromophenyl)methanamine;(2R)-2-[[6-[(4-bromophenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]butan-1-ol;N-[(4-bromophenyl)methyl]-2-chloro-9-propan-2-ylpurin-6-amine;N-[(4-bromophenyl)methyl]-2-chloro-7H-purin-6-amine;2,6-dichloro-7H-purine;N-[3-[4-[[[2-[[(2R)-1-hydroxybutan-2-yl]amino]-9-propan-2-ylpurin-6-yl]amino]methyl]phenyl]phenyl]acetamide;2-iodopropane
CID 159795535
N-benzyl-2-chloro-9-[(4-methoxyphenyl)methyl]purin-6-amine
CID 24777798
N-(2-aminophenyl)-4-[(3-methoxyanilino)methyl]benzamide
CID 22478895
N-(2-amino-4-fluorophenyl)-4-[[6-(butylamino)-2-chloropurin-9-yl]methyl]benzamide
CID 163215946
N-(2-aminophenyl)-4-[(3,5-dimethylanilino)methyl]benzamide
CID 22478639
N-[6-(benzylamino)-7H-purin-2-yl]benzamide
CID 155563377

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride?
The IUPAC name of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride (CID 160748443) is N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride.
What is the SMILES notation for N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride?
The canonical SMILES for N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride is CC(=O)c1ccc(CNc2nc(Cl)nc3nc[nH]c23)cc1.COCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.COCCn1cnc2c(NCc3ccc(C(C)=O)cc3)nc(Cl)nc21.Cc1ccc(CN)cc1.Cl.Clc1nc(Cl)c2[nH]cnc2n1.
What is the InChIKey of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride?
The InChIKey is QQPRGGSDNBSCDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2.C17H18ClN5O2.C14H12ClN5O.C8H11N.C5H2Cl2N4.ClH/c1-32-11-10-30-13-26-18-19(28-22(23)29-20(18)30)25-12-14-6-8-15(9-7-14)21(31)27-17-5-3-2-4-16(17)24;1-11(24)13-5-3-12(4-6-13)9-19-15-14-16(22-17(18)21-15)23(10-20-14)7-8-25-2;1-8(21)10-4-2-9(3-5-10)6-16-12-11-13(18-7-17-11)20-14(15)19-12;1-7-2-4-8(6-9)5-3-7;6-3-2-4(9-1-8-2)11-5(7)10-3;/h2-9,13H,10-12,24H2,1H3,(H,27,31)(H,25,28,29);3-6,10H,7-9H2,1-2H3,(H,19,21,22);2-5,7H,6H2,1H3,(H2,16,17,18,19,20);2-5H,6,9H2,1H3;1H,(H,8,9,10,11);1H.
What are the key properties of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride?
N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride has a molecular weight of 1460.12 g/mol, XLogP of 12.87, 20 rotatable bonds, 8 hydrogen bond donors, and 24 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;1-[4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]phenyl]ethanone;1-[4-[[(2-chloro-7H-purin-6-yl)amino]methyl]phenyl]ethanone;2,6-dichloro-7H-purine;(4-methylphenyl)methanamine;hydrochloride is sourced from PubChem (CID 160748443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).