(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol

C37H48FN11O — CID 146289664

IUPAC(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)CC3C4CC5CC3CC(CNc3nc(F)nc6c3ncn6C)(C5)C4)c2n1
InChIInChI=1S/C37H48FN11O/c1-5-27(18-50)48(4)36-44-31(39-17-23-9-7-6-8-10-23)30-34(46-36)49(21-42-30)22(2)11-28-25-12-24-13-26(28)16-37(14-24,15-25)19-40-32-29-33(45-35(38)43-32)47(3)20-41-29/h6-10,20-22,24-28,50H,5,11-19H2,1-4H3,(H,39,44,46)(H,40,43,45)/t22?,24?,25?,26?,27-,28?,37?/m1/s1
InChIKeyDVOIBGMPIZWPSS-YXRKLSRJSA-N
MW681.87 g/mol
LogP5.97
Rot. Bonds13

About (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol

(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol (PubChem CID 146289664) has the molecular formula C37H48FN11O and a molecular weight of 681.87 g/mol. Its IUPAC name is (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol
PubChem CID146289664
Molecular FormulaC37H48FN11O
Molecular Weight681.87 g/mol
Exact Mass681.40
IUPAC Name(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol
SMILESCC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)CC3C4CC5CC3CC(CNc3nc(F)nc6c3ncn6C)(C5)C4)c2n1
InChIInChI=1S/C37H48FN11O/c1-5-27(18-50)48(4)36-44-31(39-17-23-9-7-6-8-10-23)30-34(46-36)49(21-42-30)22(2)11-28-25-12-24-13-26(28)16-37(14-24,15-25)19-40-32-29-33(45-35(38)43-32)47(3)20-41-29/h6-10,20-22,24-28,50H,5,11-19H2,1-4H3,(H,39,44,46)(H,40,43,45)/t22?,24?,25?,26?,27-,28?,37?/m1/s1
InChIKeyDVOIBGMPIZWPSS-YXRKLSRJSA-N
XLogP5.97
TPSA134.73 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.87
LogP ≤ 55.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Analyze (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol?
The IUPAC name of (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol (CID 146289664) is (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol.
What is the SMILES notation for (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol?
The canonical SMILES for (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol is CC[C@H](CO)N(C)c1nc(NCc2ccccc2)c2ncn(C(C)CC3C4CC5CC3CC(CNc3nc(F)nc6c3ncn6C)(C5)C4)c2n1.
What is the InChIKey of (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol?
The InChIKey is DVOIBGMPIZWPSS-YXRKLSRJSA-N. The full InChI is InChI=1S/C37H48FN11O/c1-5-27(18-50)48(4)36-44-31(39-17-23-9-7-6-8-10-23)30-34(46-36)49(21-42-30)22(2)11-28-25-12-24-13-26(28)16-37(14-24,15-25)19-40-32-29-33(45-35(38)43-32)47(3)20-41-29/h6-10,20-22,24-28,50H,5,11-19H2,1-4H3,(H,39,44,46)(H,40,43,45)/t22?,24?,25?,26?,27-,28?,37?/m1/s1.
What are the key properties of (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol?
(2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol has a molecular weight of 681.87 g/mol, XLogP of 5.97, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-(benzylamino)-9-[1-[5-[[(2-fluoro-9-methylpurin-6-yl)amino]methyl]-2-adamantyl]propan-2-yl]purin-2-yl]-methylamino]butan-1-ol is sourced from PubChem (CID 146289664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).