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

C37H42N8O5 — CID 69430839

IUPAC1-(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
SMILESO=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCCN1Cc1ccccc1
InChIInChI=1S/C37H42N8O5/c46-22-28-32(47)33(48)36(50-28)45-23-40-31-34(38-19-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26)41-29(42-35(31)45)20-39-37(49)43-30-17-10-18-44(30)21-24-11-4-1-5-12-24/h1-9,11-16,23,27-28,30,32-33,36,46-48H,10,17-22H2,(H,38,41,42)(H2,39,43,49)/t28-,30?,32-,33-,36-/m1/s1
InChIKeyQITGHGQIBRMHLE-GIHMIGDHSA-N
MW678.79 g/mol
LogP3.10
Rot. Bonds12

About 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

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 (PubChem CID 69430839) has the molecular formula C37H42N8O5 and a molecular weight of 678.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-(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
PubChem CID69430839
Molecular FormulaC37H42N8O5
Molecular Weight678.79 g/mol
Exact Mass678.33
IUPAC Name1-(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
SMILESO=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCCN1Cc1ccccc1
InChIInChI=1S/C37H42N8O5/c46-22-28-32(47)33(48)36(50-28)45-23-40-31-34(38-19-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26)41-29(42-35(31)45)20-39-37(49)43-30-17-10-18-44(30)21-24-11-4-1-5-12-24/h1-9,11-16,23,27-28,30,32-33,36,46-48H,10,17-22H2,(H,38,41,42)(H2,39,43,49)/t28-,30?,32-,33-,36-/m1/s1
InChIKeyQITGHGQIBRMHLE-GIHMIGDHSA-N
XLogP3.10
TPSA169.92 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.79
LogP ≤ 53.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

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Related Compounds

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
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
1-[[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]methyl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea
CID 142104388
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848740
N-[[9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-2-methylpropane-1-sulfonamide
CID 18317209
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
2-[2-[(cyclohexylamino)methyl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 18348451
N-[[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methyl]-1-phenylmethanesulfonamide
CID 18348457
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
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 11848321
N-benzyl-1-[9-[3,4-dihydroxy-5-(methoxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]methanesulfonamide
CID 18348448

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCc1nc(NCC(c2ccccc2)c2ccccc2)c2ncn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c2n1)NC1CCCN1Cc1ccccc1.
What is the InChIKey of 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?
The InChIKey is QITGHGQIBRMHLE-GIHMIGDHSA-N. The full InChI is InChI=1S/C37H42N8O5/c46-22-28-32(47)33(48)36(50-28)45-23-40-31-34(38-19-27(25-13-6-2-7-14-25)26-15-8-3-9-16-26)41-29(42-35(31)45)20-39-37(49)43-30-17-10-18-44(30)21-24-11-4-1-5-12-24/h1-9,11-16,23,27-28,30,32-33,36,46-48H,10,17-22H2,(H,38,41,42)(H2,39,43,49)/t28-,30?,32-,33-,36-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 678.79 g/mol, XLogP of 3.10, 12 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 69430839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).