2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid

C53H54BCl2N19O4 — CID 165018191

IUPAC2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
SMILESCc1nc(Cl)nc2c1ncn2-c1cccnc1.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.OB(O)c1cccnc1.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H21N7O.C11H8ClN5.C10H14N2O.C6H5ClN4.C5H6BNO2/c1-15-19-20(28(14-23-19)17-3-2-8-22-13-17)25-21(24-15)27-11-9-26(10-12-27)16-4-6-18(29)7-5-16;1-7-9-10(16-11(12)15-7)17(6-14-9)8-3-2-4-13-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-3-4-5(9-2-8-4)11-6(7)10-3;8-6(9)5-2-1-3-7-4-5/h2-8,13-14,29H,9-12H2,1H3;2-6H,1H3;1-4,11,13H,5-8H2;2H,1H3,(H,8,9,10,11);1-4,8-9H
InChIKeyKTICEXSYSZOPFA-UHFFFAOYSA-N
MW1102.86 g/mol
LogP5.60
Rot. Bonds6

About 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid

2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid (PubChem CID 165018191) has the molecular formula C53H54BCl2N19O4 and a molecular weight of 1102.86 g/mol. Its IUPAC name is 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid.

Molecular Properties

Compound Name2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
PubChem CID165018191
Molecular FormulaC53H54BCl2N19O4
Molecular Weight1102.86 g/mol
Exact Mass1101.41
IUPAC Name2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid
SMILESCc1nc(Cl)nc2c1ncn2-c1cccnc1.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.OB(O)c1cccnc1.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C21H21N7O.C11H8ClN5.C10H14N2O.C6H5ClN4.C5H6BNO2/c1-15-19-20(28(14-23-19)17-3-2-8-22-13-17)25-21(24-15)27-11-9-26(10-12-27)16-4-6-18(29)7-5-16;1-7-9-10(16-11(12)15-7)17(6-14-9)8-3-2-4-13-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-3-4-5(9-2-8-4)11-6(7)10-3;8-6(9)5-2-1-3-7-4-5/h2-8,13-14,29H,9-12H2,1H3;2-6H,1H3;1-4,11,13H,5-8H2;2H,1H3,(H,8,9,10,11);1-4,8-9H
InChIKeyKTICEXSYSZOPFA-UHFFFAOYSA-N
XLogP5.60
TPSA283.00 Ų
H-Bond Donors6
H-Bond Acceptors22
Rotatable Bonds6
Heavy Atoms79
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001102.86
LogP ≤ 55.60
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid with MolForge

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Launch Full Analysis

Related Compounds

4-[[6-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-7H-purin-2-yl]amino]phenol
CID 25007173
4-[[2-[(4-Aminocyclohexyl)amino]-9-cyclopentylpurin-8-yl]-ethylamino]phenol;dihydrochloride
CID 70339848
5-[9-butan-2-yl-6-[2-(4-hydroxy-3-methylphenyl)ethylamino]purin-2-yl]pyridine-3-carbonitrile;9-propan-2-yl-2-pyridin-3-yl-N-[2-(1H-pyrrolo[2,3-b]pyridin-5-yl)ethyl]purin-6-amine
CID 89613822
4-[2-[[1-[2-(4-Ethylpiperazin-1-yl)-9-(4-hydroxy-3-methylphenyl)purin-8-yl]-3-(4-methylpiperazin-1-yl)propyl]amino]purin-9-yl]-2-methylphenol
CID 123437420
4-[2-[[3-(Diethylamino)-1-[9-(4-hydroxy-3-methylphenyl)-2-[4-[9-(4-hydroxy-3-methylphenyl)-2-pyrrolidin-1-ylpurin-7-ium-7-yl]piperidin-1-yl]purin-8-yl]propyl]amino]purin-9-yl]-2-methylphenol
CID 123903882
4-[4-[6-(Benzylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102694
4-[4-[6-(2-Hydroxyethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102708
4-[2-[4-(4-Hydroxyphenyl)piperazin-1-yl]-9-pyridin-4-ylpurin-6-yl]piperazin-2-one
CID 155102726
4-[(2S)-4-(6-amino-9-pyridin-4-ylpurin-2-yl)-2-methylpiperazin-1-yl]phenol
CID 155102739
4-[4-[6-(Cyclopropylmethylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102740
4-[4-[6-[[(2S)-1-hydroxypropan-2-yl]amino]-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102741
4-[4-[6-(3-Hydroxypropylamino)-9-pyridin-3-ylpurin-2-yl]piperazin-1-yl]phenol
CID 155102772

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?
The IUPAC name of 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid (CID 165018191) is 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid.
What is the SMILES notation for 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?
The canonical SMILES for 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid is Cc1nc(Cl)nc2c1ncn2-c1cccnc1.Cc1nc(Cl)nc2nc[nH]c12.Cc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2-c1cccnc1.OB(O)c1cccnc1.Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?
The InChIKey is KTICEXSYSZOPFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O.C11H8ClN5.C10H14N2O.C6H5ClN4.C5H6BNO2/c1-15-19-20(28(14-23-19)17-3-2-8-22-13-17)25-21(24-15)27-11-9-26(10-12-27)16-4-6-18(29)7-5-16;1-7-9-10(16-11(12)15-7)17(6-14-9)8-3-2-4-13-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;1-3-4-5(9-2-8-4)11-6(7)10-3;8-6(9)5-2-1-3-7-4-5/h2-8,13-14,29H,9-12H2,1H3;2-6H,1H3;1-4,11,13H,5-8H2;2H,1H3,(H,8,9,10,11);1-4,8-9H.
What are the key properties of 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid?
2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid has a molecular weight of 1102.86 g/mol, XLogP of 5.60, 6 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-methyl-7H-purine;2-chloro-6-methyl-9-pyridin-3-ylpurine;4-[4-(6-methyl-9-pyridin-3-ylpurin-2-yl)piperazin-1-yl]phenol;4-piperazin-1-ylphenol;pyridin-3-ylboronic acid is sourced from PubChem (CID 165018191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).