N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride

C67H66Cl6N22O9 — CID 161242309

About N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride

N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride (PubChem CID 161242309) has the molecular formula C67H66Cl6N22O9 and a molecular weight of 1536.13 g/mol. Its IUPAC name is N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride
• PubChem CID: 161242309
• Molecular Formula: C67H66Cl6N22O9
• Molecular Weight: 1536.13 g/mol
• Exact Mass: 1532.35
• IUPAC Name: N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride
• SMILES: COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNc2nc(Cl)nc3nc[nH]c23)cc1.COCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.COCCn1cnc2c(NCc3ccc(C(=O)OC)cc3)nc(Cl)nc21.Cl.Clc1nc(Cl)c2[nH]cnc2n1
• InChI: InChI=1S/C22H22ClN7O2.C17H18ClN5O3.C14H12ClN5O2.C9H11NO2.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;1-25-8-7-23-10-20-13-14(21-17(18)22-15(13)23)19-9-11-3-5-12(6-4-11)16(24)26-2;1-22-13(21)9-4-2-8(3-5-9)6-16-11-10-12(18-7-17-10)20-14(15)19-11;1-12-9(11)8-4-2-7(6-10)3-5-8;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,6,10H2,1H3;1H,(H,8,9,10,11);1H
• InChIKey: NDPFPFDUPDDEQH-UHFFFAOYSA-N
• XLogP: 11.52
• TPSA: 410.71 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 28
• Rotatable Bonds: 21
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1536.13
LogP ≤ 5	11.52
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride?

The IUPAC name of N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride (CID 161242309) is N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride.

What is the SMILES notation for N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride?

The canonical SMILES for N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride is COC(=O)c1ccc(CN)cc1.COC(=O)c1ccc(CNc2nc(Cl)nc3nc[nH]c23)cc1.COCCn1cnc2c(NCc3ccc(C(=O)Nc4ccccc4N)cc3)nc(Cl)nc21.COCCn1cnc2c(NCc3ccc(C(=O)OC)cc3)nc(Cl)nc21.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;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride?

The InChIKey is NDPFPFDUPDDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN7O2.C17H18ClN5O3.C14H12ClN5O2.C9H11NO2.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;1-25-8-7-23-10-20-13-14(21-17(18)22-15(13)23)19-9-11-3-5-12(6-4-11)16(24)26-2;1-22-13(21)9-4-2-8(3-5-9)6-16-11-10-12(18-7-17-10)20-14(15)19-11;1-12-9(11)8-4-2-7(6-10)3-5-8;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,6,10H2,1H3;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;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride?

N-(2-aminophenyl)-4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzamide;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride has a molecular weight of 1536.13 g/mol, XLogP of 11.52, 21 rotatable bonds, 8 hydrogen bond donors, and 28 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;2,6-dichloro-7H-purine;methyl 4-(aminomethyl)benzoate;methyl 4-[[[2-chloro-9-(2-methoxyethyl)purin-6-yl]amino]methyl]benzoate;methyl 4-[[(2-chloro-7H-purin-6-yl)amino]methyl]benzoate;hydrochloride is sourced from PubChem (CID 161242309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).