[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol

C21H29N7O2 — CID 46942807

IUPAC[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
SMILESCN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](CO)O1
InChIInChI=1S/C21H29N7O2/c1-26(2)9-8-22-20-19-21(24-14-23-20)28(15-25-19)18-12-27(11-17(13-29)30-18)10-16-6-4-3-5-7-16/h3-7,14-15,17-18,29H,8-13H2,1-2H3,(H,22,23,24)/t17-,18+/m0/s1
InChIKeyGVDWEMFXIGDKMC-ZWKOTPCHSA-N
MW411.51 g/mol
LogP1.19
Rot. Bonds8

About [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol

[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol (PubChem CID 46942807) has the molecular formula C21H29N7O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol.

Molecular Properties

Compound Name[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
PubChem CID46942807
Molecular FormulaC21H29N7O2
Molecular Weight411.51 g/mol
Exact Mass411.24
IUPAC Name[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol
SMILESCN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](CO)O1
InChIInChI=1S/C21H29N7O2/c1-26(2)9-8-22-20-19-21(24-14-23-20)28(15-25-19)18-12-27(11-17(13-29)30-18)10-16-6-4-3-5-7-16/h3-7,14-15,17-18,29H,8-13H2,1-2H3,(H,22,23,24)/t17-,18+/m0/s1
InChIKeyGVDWEMFXIGDKMC-ZWKOTPCHSA-N
XLogP1.19
TPSA91.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol with MolForge

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Related Compounds

[(5R)-5-[6-(benzylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142470459
[(2S,6R)-6-[6-(cyclopropylamino)purin-9-yl]-4-(furan-2-ylmethyl)morpholin-2-yl]methanol
CID 46943881
[(2S,6R)-4-benzyl-6-[6-[methyl(propan-2-yl)amino]purin-9-yl]morpholin-2-yl]methyl acetate
CID 46948698
[(2S,6R)-4-(1,3-benzodioxol-5-ylmethyl)-6-[6-(cyclobutylamino)purin-9-yl]morpholin-2-yl]methanol
CID 46948454
[5-[6-[(2-methyl-2-phenylpropyl)amino]purin-9-yl]oxolan-2-yl]methanol
CID 123399954
[(2S,6R)-4-(2-methoxyethyl)-6-[6-(propan-2-ylamino)purin-9-yl]morpholin-2-yl]methanol
CID 46944057
N-[9-[(2R,6S)-6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]acetamide
CID 166591210
N-[9-[4-amino-6-(hydroxymethyl)morpholin-2-yl]purin-6-yl]benzamide
CID 146160672
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
[(2S,6R)-6-(6-pyrrolidin-1-ylpurin-9-yl)-4-[(3,4,5-trimethoxyphenyl)methyl]morpholin-2-yl]methanol
CID 46943152
[5-[6-(prop-2-ynylamino)purin-9-yl]oxolan-2-yl]methanol
CID 142808553
N-[9-[6-(hydroxymethyl)-4-tritylmorpholin-2-yl]purin-6-yl]benzamide
CID 71572366

Frequently Asked Questions

What is the IUPAC name of [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol?
The IUPAC name of [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol (CID 46942807) is [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol.
What is the SMILES notation for [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol?
The canonical SMILES for [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol is CN(C)CCNc1ncnc2c1ncn2[C@H]1CN(Cc2ccccc2)C[C@@H](CO)O1.
What is the InChIKey of [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol?
The InChIKey is GVDWEMFXIGDKMC-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H29N7O2/c1-26(2)9-8-22-20-19-21(24-14-23-20)28(15-25-19)18-12-27(11-17(13-29)30-18)10-16-6-4-3-5-7-16/h3-7,14-15,17-18,29H,8-13H2,1-2H3,(H,22,23,24)/t17-,18+/m0/s1.
What are the key properties of [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol?
[(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol has a molecular weight of 411.51 g/mol, XLogP of 1.19, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,6R)-4-benzyl-6-[6-[2-(dimethylamino)ethylamino]purin-9-yl]morpholin-2-yl]methanol is sourced from PubChem (CID 46942807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).