4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol

C49H51Cl2N19O2 — CID 164988734

IUPAC4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol
SMILESNc1nc(Cl)nc2c1ncn2Cc1ccccc1.Nc1nc(Cl)nc2nc[nH]c12.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2Cc1ccccc1.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H23N7O.C12H10ClN5.C10H14N2O.C5H4ClN5/c23-20-19-21(29(15-24-19)14-16-4-2-1-3-5-16)26-22(25-20)28-12-10-27(11-13-28)17-6-8-18(30)9-7-17;13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;6-5-10-3(7)2-4(11-5)9-1-8-2/h1-9,15,30H,10-14H2,(H2,23,25,26);1-5,7H,6H2,(H2,14,16,17);1-4,11,13H,5-8H2;1H,(H3,7,8,9,10,11)
InChIKeyGNTJAAWBAYRTJJ-UHFFFAOYSA-N
MW1008.98 g/mol
LogP5.99
Rot. Bonds7

About 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol

4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol (PubChem CID 164988734) has the molecular formula C49H51Cl2N19O2 and a molecular weight of 1008.98 g/mol. Its IUPAC name is 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol.

Molecular Properties

Compound Name4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol
PubChem CID164988734
Molecular FormulaC49H51Cl2N19O2
Molecular Weight1008.98 g/mol
Exact Mass1007.39
IUPAC Name4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol
SMILESNc1nc(Cl)nc2c1ncn2Cc1ccccc1.Nc1nc(Cl)nc2nc[nH]c12.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2Cc1ccccc1.Oc1ccc(N2CCNCC2)cc1
InChIInChI=1S/C22H23N7O.C12H10ClN5.C10H14N2O.C5H4ClN5/c23-20-19-21(29(15-24-19)14-16-4-2-1-3-5-16)26-22(25-20)28-12-10-27(11-13-28)17-6-8-18(30)9-7-17;13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;6-5-10-3(7)2-4(11-5)9-1-8-2/h1-9,15,30H,10-14H2,(H2,23,25,26);1-5,7H,6H2,(H2,14,16,17);1-4,11,13H,5-8H2;1H,(H3,7,8,9,10,11)
InChIKeyGNTJAAWBAYRTJJ-UHFFFAOYSA-N
XLogP5.99
TPSA281.93 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds7
Heavy Atoms72
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001008.98
LogP ≤ 55.99
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol with MolForge

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Related Compounds

4-[2-[[8-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol
CID 117091168
2-((2-(9h-Purin-6-ylamino)ethylamino)methyl)-6-(((3-((bis(2-(pyridin-2-yl)ethyl)amino)methyl)-2-hydroxy-5-methylbenzyl)(pyridin-2-ylmethyl)amino)methyl)-4-methyl-phenol
CID 138454159
4-[2-[[2-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
CID 117082161
4-[2-[[2-[(1-Benzylpiperidin-4-yl)amino]-9-phenylpurin-6-yl]amino]ethyl]phenol
CID 117089202
4-[2-[[2-(4-pyridin-2-ylpiperazin-1-yl)-7H-purin-6-yl]amino]ethyl]phenol
CID 117090463
4-[2-[[8-[(1-methylbenzimidazol-2-yl)amino]-7H-purin-6-yl]amino]ethyl]phenol
CID 117092159
4-[[6-[6-(4-aminopiperidin-1-yl)-3-pyridinyl]-7H-purin-2-yl]amino]phenol
CID 25007173
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
3-[[[9-[(E)-4-(7H-purin-6-ylamino)but-2-en-2-yl]purin-6-yl]amino]methyl]phenol
CID 121290418
bis(3-(9-butan-2-yl-8-methyl-2-morpholin-4-ylpurin-6-yl)phenol);3-(8-methyl-2-morpholin-4-yl-7H-purin-6-yl)phenol
CID 123311520
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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol?
The IUPAC name of 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol (CID 164988734) is 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol.
What is the SMILES notation for 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol?
The canonical SMILES for 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol is Nc1nc(Cl)nc2c1ncn2Cc1ccccc1.Nc1nc(Cl)nc2nc[nH]c12.Nc1nc(N2CCN(c3ccc(O)cc3)CC2)nc2c1ncn2Cc1ccccc1.Oc1ccc(N2CCNCC2)cc1.
What is the InChIKey of 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol?
The InChIKey is GNTJAAWBAYRTJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7O.C12H10ClN5.C10H14N2O.C5H4ClN5/c23-20-19-21(29(15-24-19)14-16-4-2-1-3-5-16)26-22(25-20)28-12-10-27(11-13-28)17-6-8-18(30)9-7-17;13-12-16-10(14)9-11(17-12)18(7-15-9)6-8-4-2-1-3-5-8;13-10-3-1-9(2-4-10)12-7-5-11-6-8-12;6-5-10-3(7)2-4(11-5)9-1-8-2/h1-9,15,30H,10-14H2,(H2,23,25,26);1-5,7H,6H2,(H2,14,16,17);1-4,11,13H,5-8H2;1H,(H3,7,8,9,10,11).
What are the key properties of 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol?
4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol has a molecular weight of 1008.98 g/mol, XLogP of 5.99, 7 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(6-amino-9-benzylpurin-2-yl)piperazin-1-yl]phenol;9-benzyl-2-chloropurin-6-amine;2-chloro-7H-purin-6-amine;4-piperazin-1-ylphenol is sourced from PubChem (CID 164988734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).