6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine

C90H107N25O2 — CID 159107474

IUPAC6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21.COc1ccc(CNc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1.COc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1
InChIInChI=1S/C26H33N7.C23H26N6O.C22H24N6O.C19H24N6/c1-20(2)33-19-28-23-24(27-17-21-11-7-5-8-12-21)29-26(30-25(23)33)32(16-15-31(3)4)18-22-13-9-6-10-14-22;1-16(2)29-15-26-20-21(24-13-17-7-5-4-6-8-17)27-23(28-22(20)29)25-14-18-9-11-19(30-3)12-10-18;1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17;1-14(2)25-13-21-16-17(20-12-15-8-4-3-5-9-15)22-19(23-18(16)25)24-10-6-7-11-24/h5-14,19-20H,15-18H2,1-4H3,(H,27,29,30);4-12,15-16H,13-14H2,1-3H3,(H2,24,25,27,28);4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27);3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,20,22,23)
InChIKeyKEBLPVBQUXNKRD-UHFFFAOYSA-N
MW1571.02 g/mol
LogP17.62
Rot. Bonds30

About 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine

6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 159107474) has the molecular formula C90H107N25O2 and a molecular weight of 1571.02 g/mol. Its IUPAC name is 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID159107474
Molecular FormulaC90H107N25O2
Molecular Weight1571.02 g/mol
Exact Mass1569.90
IUPAC Name6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21.COc1ccc(CNc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1.COc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1
InChIInChI=1S/C26H33N7.C23H26N6O.C22H24N6O.C19H24N6/c1-20(2)33-19-28-23-24(27-17-21-11-7-5-8-12-21)29-26(30-25(23)33)32(16-15-31(3)4)18-22-13-9-6-10-14-22;1-16(2)29-15-26-20-21(24-13-17-7-5-4-6-8-17)27-23(28-22(20)29)25-14-18-9-11-19(30-3)12-10-18;1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17;1-14(2)25-13-21-16-17(20-12-15-8-4-3-5-9-15)22-19(23-18(16)25)24-10-6-7-11-24/h5-14,19-20H,15-18H2,1-4H3,(H,27,29,30);4-12,15-16H,13-14H2,1-3H3,(H2,24,25,27,28);4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27);3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,20,22,23)
InChIKeyKEBLPVBQUXNKRD-UHFFFAOYSA-N
XLogP17.62
TPSA274.76 Ų
H-Bond Donors6
H-Bond Acceptors27
Rotatable Bonds30
Heavy Atoms117
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001571.02
LogP ≤ 517.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1027

Analyze 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine with MolForge

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Related Compounds

Myoseverin B
CID 9912689
6-(4-cyclopentylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
CID 142588359
6-(4-cyclopentylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
CID 142588370
6-(4-ethylpiperazin-1-yl)-9-[3-(4-ethylpiperazin-1-yl)propyl]-N-[(4-methoxyphenyl)methyl]purin-2-amine
CID 142588375
6-(4-ethylpiperazin-1-yl)-N-[(4-methoxyphenyl)methyl]-9-(3-pyrrolidin-1-ylpropyl)purin-2-amine
CID 142588380
9-cyclopentyl-2-N-[(4-methoxyphenyl)methyl]-6-N-[4-(morpholin-4-ylmethyl)phenyl]purine-2,6-diamine
CID 145977590
8-(4-methoxyphenyl)-N-(5-piperazin-1-yl-2-pyridinyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 58300153
2-N,6-N-bis[(4-methoxyphenyl)methyl]-9-piperidin-4-ylpurine-2,6-diamine
CID 44359433
9-benzyl-N-(4-methoxyphenyl)-2-(piperazin-1-yl)-9H-purin-6-amine
CID 49799214
{2-[(S)-5-(2-Amino-benzyl)-pyrrolidin-2-yl]-9-isopropyl-9H-purin-6-yl}-(4-methoxy-benzyl)-amine
CID 44387152
6-N-[(4-methoxyphenyl)methyl]-9-propan-2-yl-2-N-[4-(trifluoromethoxy)phenyl]purine-2,6-diamine
CID 117084242
N-(3-fluoro-4-methoxyphenyl)-3-[[11-[(5-fluoro-3-pyridinyl)amino]-3-[[11-[(6-fluoro-2-pyridinyl)amino]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-8-yl]methyl]-8-methyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-11-amine
CID 123428579

Frequently Asked Questions

What is the IUPAC name of 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine (CID 159107474) is 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccccc3)nc(N(CCN(C)C)Cc3ccccc3)nc21.CC(C)n1cnc2c(NCc3ccccc3)nc(N3CCCC3)nc21.COc1ccc(CNc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1.COc1ccc(Nc2nc(NCc3ccccc3)c3ncn(C(C)C)c3n2)cc1.
What is the InChIKey of 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is KEBLPVBQUXNKRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N7.C23H26N6O.C22H24N6O.C19H24N6/c1-20(2)33-19-28-23-24(27-17-21-11-7-5-8-12-21)29-26(30-25(23)33)32(16-15-31(3)4)18-22-13-9-6-10-14-22;1-16(2)29-15-26-20-21(24-13-17-7-5-4-6-8-17)27-23(28-22(20)29)25-14-18-9-11-19(30-3)12-10-18;1-15(2)28-14-24-19-20(23-13-16-7-5-4-6-8-16)26-22(27-21(19)28)25-17-9-11-18(29-3)12-10-17;1-14(2)25-13-21-16-17(20-12-15-8-4-3-5-9-15)22-19(23-18(16)25)24-10-6-7-11-24/h5-14,19-20H,15-18H2,1-4H3,(H,27,29,30);4-12,15-16H,13-14H2,1-3H3,(H2,24,25,27,28);4-12,14-15H,13H2,1-3H3,(H2,23,25,26,27);3-5,8-9,13-14H,6-7,10-12H2,1-2H3,(H,20,22,23).
What are the key properties of 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine?
6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 1571.02 g/mol, XLogP of 17.62, 30 rotatable bonds, 6 hydrogen bond donors, and 27 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-benzyl-2-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;6-N-benzyl-2-N-(4-methoxyphenyl)-9-propan-2-ylpurine-2,6-diamine;N-benzyl-9-propan-2-yl-2-pyrrolidin-1-ylpurin-6-amine;2-N,6-N-dibenzyl-2-N-[2-(dimethylamino)ethyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 159107474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).