2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

C32H40N6O4 — CID 18348451

IUPAC2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C32H40N6O4/c1-41-19-25-28(39)29(40)32(42-25)38-20-35-27-30(36-26(37-31(27)38)18-33-23-15-9-4-10-16-23)34-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23-25,28-29,32-33,39-40H,4,9-10,15-19H2,1H3,(H,34,36,37)
InChIKeyOGOQNRBUNPPPHS-UHFFFAOYSA-N
MW572.71 g/mol
LogP3.76
Rot. Bonds11

About 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol

2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (PubChem CID 18348451) has the molecular formula C32H40N6O4 and a molecular weight of 572.71 g/mol. Its IUPAC name is 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
PubChem CID18348451
Molecular FormulaC32H40N6O4
Molecular Weight572.71 g/mol
Exact Mass572.31
IUPAC Name2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
SMILESCOCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O
InChIInChI=1S/C32H40N6O4/c1-41-19-25-28(39)29(40)32(42-25)38-20-35-27-30(36-26(37-31(27)38)18-33-23-15-9-4-10-16-23)34-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23-25,28-29,32-33,39-40H,4,9-10,15-19H2,1H3,(H,34,36,37)
InChIKeyOGOQNRBUNPPPHS-UHFFFAOYSA-N
XLogP3.76
TPSA126.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.71
LogP ≤ 53.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

2-[2-[(cyclohexylamino)methyl]-6-(2-phenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348463
(2R,3R,4S)-2-[2-(aminomethyl)-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 163947812
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
N-benzyl-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 59975316
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
methyl 9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purine-2-carboxylate
CID 18348416
[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl carbamimidothioate
CID 70186998
(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 59035889
2-[cyclopentyl(propan-2-yl)amino]-N-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]ethanesulfonamide
CID 10190225
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-(2-piperidin-1-ylethyl)urea
CID 10304705

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The IUPAC name of 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol (CID 18348451) is 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol.
What is the SMILES notation for 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The canonical SMILES for 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is COCC1OC(n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(CNC4CCCCC4)nc32)C(O)C1O.
What is the InChIKey of 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
The InChIKey is OGOQNRBUNPPPHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H40N6O4/c1-41-19-25-28(39)29(40)32(42-25)38-20-35-27-30(36-26(37-31(27)38)18-33-23-15-9-4-10-16-23)34-17-24(21-11-5-2-6-12-21)22-13-7-3-8-14-22/h2-3,5-8,11-14,20,23-25,28-29,32-33,39-40H,4,9-10,15-19H2,1H3,(H,34,36,37).
What are the key properties of 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol?
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol has a molecular weight of 572.71 g/mol, XLogP of 3.76, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 18348451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).