2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol

C69H95N19O4 — CID 91369374

IUPAC2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C27H35N7.C22H32N6O2.C20H28N6O2/c1-20(2)34-19-29-24-25(28-17-22-13-11-21(3)12-14-22)30-27(31-26(24)34)33(16-15-32(4)5)18-23-9-7-6-8-10-23;1-14(2)28-13-24-19-20(23-10-18-8-6-15(3)7-9-18)25-22(26-21(19)28)27(11-16(4)29)12-17(5)30;1-14(2)26-13-22-17-18(21-12-16-6-4-15(3)5-7-16)23-20(24-19(17)26)25(8-10-27)9-11-28/h6-14,19-20H,15-18H2,1-5H3,(H,28,30,31);6-9,13-14,16-17,29-30H,10-12H2,1-5H3,(H,23,25,26);4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyZRGKENQRGQMJGI-UHFFFAOYSA-N
MW1254.65 g/mol
LogP9.91
Rot. Bonds28

About 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol

2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (PubChem CID 91369374) has the molecular formula C69H95N19O4 and a molecular weight of 1254.65 g/mol. Its IUPAC name is 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.

Molecular Properties

Compound Name2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
PubChem CID91369374
Molecular FormulaC69H95N19O4
Molecular Weight1254.65 g/mol
Exact Mass1253.78
IUPAC Name2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol
SMILESCc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1
InChIInChI=1S/C27H35N7.C22H32N6O2.C20H28N6O2/c1-20(2)34-19-29-24-25(28-17-22-13-11-21(3)12-14-22)30-27(31-26(24)34)33(16-15-32(4)5)18-23-9-7-6-8-10-23;1-14(2)28-13-24-19-20(23-10-18-8-6-15(3)7-9-18)25-22(26-21(19)28)27(11-16(4)29)12-17(5)30;1-14(2)26-13-22-17-18(21-12-16-6-4-15(3)5-7-16)23-20(24-19(17)26)25(8-10-27)9-11-28/h6-14,19-20H,15-18H2,1-5H3,(H,28,30,31);6-9,13-14,16-17,29-30H,10-12H2,1-5H3,(H,23,25,26);4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24)
InChIKeyZRGKENQRGQMJGI-UHFFFAOYSA-N
XLogP9.91
TPSA260.77 Ų
H-Bond Donors7
H-Bond Acceptors23
Rotatable Bonds28
Heavy Atoms92
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001254.65
LogP ≤ 59.91
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1023

Analyze 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol with MolForge

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Related Compounds

2-((6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl)amino)ethan-1-ol
CID 6610355
(2~{R})-2-[[6-[(4-phenylphenyl)methylamino]-9-propan-2-yl-purin-2-yl]amino]butan-1-ol
CID 10137573
[(2R)-1-[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]pyrrolidin-2-yl]methanol
CID 6538915
(2R)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538924
(2S)-2-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-1-ol
CID 6538925
2-ethoxy-8-(5-fluoranylpyridin-3-yl)-9-[[4-[[(1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptan-2-yl]methyl]phenyl]methyl]purin-6-amine
CID 132077296
(2R)-1-{[6-(benzylamino)-9-(propan-2-yl)-9H-purin-2-yl]amino}propan-2-ol
CID 10807095
2,6,9-Trisubstituted purine deriv. 9
CID 6538914
2,6,9-Trisubstituted purine deriv. 11
CID 6538916
4-[[6-[(4-Phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexan-1-ol
CID 10139208
(3RS,4R)-4-(6-Benzylamino-9-isopropyl-9H-purin-2-ylamino)-hexan-3-ol
CID 10177964
(2R,3S)-3-[[6-(benzylamino)-9-propan-2-ylpurin-2-yl]amino]pentan-2-ol
CID 10292487

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The IUPAC name of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol (CID 91369374) is 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol.
What is the SMILES notation for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The canonical SMILES for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is Cc1ccc(CNc2nc(N(CC(C)O)CC(C)O)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCN(C)C)Cc3ccccc3)nc3c2ncn3C(C)C)cc1.Cc1ccc(CNc2nc(N(CCO)CCO)nc3c2ncn3C(C)C)cc1.
What is the InChIKey of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
The InChIKey is ZRGKENQRGQMJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7.C22H32N6O2.C20H28N6O2/c1-20(2)34-19-29-24-25(28-17-22-13-11-21(3)12-14-22)30-27(31-26(24)34)33(16-15-32(4)5)18-23-9-7-6-8-10-23;1-14(2)28-13-24-19-20(23-10-18-8-6-15(3)7-9-18)25-22(26-21(19)28)27(11-16(4)29)12-17(5)30;1-14(2)26-13-22-17-18(21-12-16-6-4-15(3)5-7-16)23-20(24-19(17)26)25(8-10-27)9-11-28/h6-14,19-20H,15-18H2,1-5H3,(H,28,30,31);6-9,13-14,16-17,29-30H,10-12H2,1-5H3,(H,23,25,26);4-7,13-14,27-28H,8-12H2,1-3H3,(H,21,23,24).
What are the key properties of 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol?
2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol has a molecular weight of 1254.65 g/mol, XLogP of 9.91, 28 rotatable bonds, 7 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-2-N-[2-(dimethylamino)ethyl]-6-N-[(4-methylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-[2-hydroxyethyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]ethanol;1-[2-hydroxypropyl-[6-[(4-methylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]amino]propan-2-ol is sourced from PubChem (CID 91369374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).