2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol

C70H66BCl7N20O8 — CID 165025031

IUPAC2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol
SMILESCOc1cccc(-n2cnc3c(C)nc(Cl)nc32)c1Cl.COc1cccc(B(O)O)c1Cl.Cc1nc(Cl)nc2c1ncn2-c1cccc(O)c1Cl.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(O)c1Cl.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H21ClN6O2.C13H10Cl2N4O.C12H8Cl2N4O.C10H14N2O.C7H8BClO3.C6H5ClN4/c1-14-20-21(29(13-24-20)17-3-2-4-18(31)19(17)23)26-22(25-14)28-11-9-27(10-12-28)15-5-7-16(30)8-6-15;1-7-11-12(18-13(15)17-7)19(6-16-11)8-4-3-5-9(20-2)10(8)14;1-6-10-11(17-12(14)16-6)18(5-15-10)7-3-2-4-8(19)9(7)13;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-12-6-4-2-3-5(7(6)9)8(10)11;1-3-4-5(9-2-8-4)11-6(7)10-3/h2-8,13,30-31H,9-12H2,1H3;3-6H,1-2H3;2-5,19H,1H3;1-4,11,13H,5-8H2;2-4,10-11H,1H3;2H,1H3,(H,8,9,10,11)
InChIKeyLTBVWAZFKQGVLQ-UHFFFAOYSA-N
MW1574.41 g/mol
LogP12.24
Rot. Bonds9

About 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol

2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol (PubChem CID 165025031) has the molecular formula C70H66BCl7N20O8 and a molecular weight of 1574.41 g/mol. Its IUPAC name is 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol.

Molecular Properties

Compound Name2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol
PubChem CID165025031
Molecular FormulaC70H66BCl7N20O8
Molecular Weight1574.41 g/mol
Exact Mass1570.33
IUPAC Name2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol
SMILESCOc1cccc(-n2cnc3c(C)nc(Cl)nc32)c1Cl.COc1cccc(B(O)O)c1Cl.Cc1nc(Cl)nc2c1ncn2-c1cccc(O)c1Cl.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(O)c1Cl.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H21ClN6O2.C13H10Cl2N4O.C12H8Cl2N4O.C10H14N2O.C7H8BClO3.C6H5ClN4/c1-14-20-21(29(13-24-20)17-3-2-4-18(31)19(17)23)26-22(25-14)28-11-9-27(10-12-28)15-5-7-16(30)8-6-15;1-7-11-12(18-13(15)17-7)19(6-16-11)8-4-3-5-9(20-2)10(8)14;1-6-10-11(17-12(14)16-6)18(5-15-10)7-3-2-4-8(19)9(7)13;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-12-6-4-2-3-5(7(6)9)8(10)11;1-3-4-5(9-2-8-4)11-6(7)10-3/h2-8,13,30-31H,9-12H2,1H3;3-6H,1-2H3;2-5,19H,1H3;1-4,11,13H,5-8H2;2-4,10-11H,1H3;2H,1H3,(H,8,9,10,11)
InChIKeyLTBVWAZFKQGVLQ-UHFFFAOYSA-N
XLogP12.24
TPSA346.85 Ų
H-Bond Donors8
H-Bond Acceptors27
Rotatable Bonds9
Heavy Atoms106
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001574.41
LogP ≤ 512.24
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1027

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol?
The IUPAC name of 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol (CID 165025031) is 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol.
What is the SMILES notation for 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol?
The canonical SMILES for 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol is COc1cccc(-n2cnc3c(C)nc(Cl)nc32)c1Cl.COc1cccc(B(O)O)c1Cl.Cc1nc(Cl)nc2c1ncn2-c1cccc(O)c1Cl.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccc(O)c1Cl.Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol?
The InChIKey is LTBVWAZFKQGVLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN6O2.C13H10Cl2N4O.C12H8Cl2N4O.C10H14N2O.C7H8BClO3.C6H5ClN4/c1-14-20-21(29(13-24-20)17-3-2-4-18(31)19(17)23)26-22(25-14)28-11-9-27(10-12-28)15-5-7-16(30)8-6-15;1-7-11-12(18-13(15)17-7)19(6-16-11)8-4-3-5-9(20-2)10(8)14;1-6-10-11(17-12(14)16-6)18(5-15-10)7-3-2-4-8(19)9(7)13;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-12-6-4-2-3-5(7(6)9)8(10)11;1-3-4-5(9-2-8-4)11-6(7)10-3/h2-8,13,30-31H,9-12H2,1H3;3-6H,1-2H3;2-5,19H,1H3;1-4,11,13H,5-8H2;2-4,10-11H,1H3;2H,1H3,(H,8,9,10,11).
What are the key properties of 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol?
2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol has a molecular weight of 1574.41 g/mol, XLogP of 12.24, 9 rotatable bonds, 8 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(2-chloro-3-methoxyphenyl)-6-methylpurine;2-chloro-3-(2-chloro-6-methylpurin-9-yl)phenol;2-chloro-3-[2-[4-(4-hydroxyphenyl)piperazin-1-yl]-6-methylpurin-9-yl]phenol;(2-chloro-3-methoxyphenyl)boronic acid;2-chloro-6-methyl-7H-purine;4-piperazin-1-ylphenol is sourced from PubChem (CID 165025031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).