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

C35H47N7O6S — CID 10190225

IUPAC2-[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
SMILESCC(C)N(CCS(=O)(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C1CCCC1
InChIInChI=1S/C35H47N7O6S/c1-23(2)41(26-15-9-10-16-26)17-18-49(46,47)38-20-29-39-33(36-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)30-34(40-29)42(22-37-30)35-32(45)31(44)28(21-43)48-35/h3-8,11-14,22-23,26-28,31-32,35,38,43-45H,9-10,15-21H2,1-2H3,(H,36,39,40)/t28-,31-,32-,35-/m1/s1
InChIKeyBWNRPFNLXWICHN-CQFMLMEWSA-N
MW693.87 g/mol
LogP2.75
Rot. Bonds15

About 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

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 (PubChem CID 10190225) has the molecular formula C35H47N7O6S and a molecular weight of 693.87 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID10190225
Molecular FormulaC35H47N7O6S
Molecular Weight693.87 g/mol
Exact Mass693.33
IUPAC Name2-[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
SMILESCC(C)N(CCS(=O)(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C1CCCC1
InChIInChI=1S/C35H47N7O6S/c1-23(2)41(26-15-9-10-16-26)17-18-49(46,47)38-20-29-39-33(36-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)30-34(40-29)42(22-37-30)35-32(45)31(44)28(21-43)48-35/h3-8,11-14,22-23,26-28,31-32,35,38,43-45H,9-10,15-21H2,1-2H3,(H,36,39,40)/t28-,31-,32-,35-/m1/s1
InChIKeyBWNRPFNLXWICHN-CQFMLMEWSA-N
XLogP2.75
TPSA174.96 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds15
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.87
LogP ≤ 52.75
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18348398
(2S,3S,4R,5R)-5-[2-[[[2-[cyclopentyl(propan-2-yl)amino]ethyl-methylcarbamoyl]amino]methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 10233977
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
1-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-3-[2-[2-phenylpropan-2-yl(propan-2-yl)amino]ethyl]urea
CID 10233944
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(2-methylpropylsulfonylamino)methyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947458
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
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
2-[(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-(methanesulfonamidomethyl)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]-N-ethylacetamide
CID 139947461
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448
1-[2-[cyclopentyl(propan-2-yl)amino]ethyl]-3-[[6-(2,2-diphenylethylamino)-9-(oxan-2-yl)purin-2-yl]methyl]urea
CID 21360612
1-(1-benzylpyrrolidin-2-yl)-3-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]urea
CID 69430839

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)N(CCS(=O)(=O)NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)C1CCCC1.
What is the InChIKey of 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?
The InChIKey is BWNRPFNLXWICHN-CQFMLMEWSA-N. The full InChI is InChI=1S/C35H47N7O6S/c1-23(2)41(26-15-9-10-16-26)17-18-49(46,47)38-20-29-39-33(36-19-27(24-11-5-3-6-12-24)25-13-7-4-8-14-25)30-34(40-29)42(22-37-30)35-32(45)31(44)28(21-43)48-35/h3-8,11-14,22-23,26-28,31-32,35,38,43-45H,9-10,15-21H2,1-2H3,(H,36,39,40)/t28-,31-,32-,35-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 693.87 g/mol, XLogP of 2.75, 15 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10190225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).