N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide

C39H43N9O3 — CID 11621722

IUPACN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
SMILESCC(C)n1cnc(CCNc2nc(NC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C39H43N9O3/c1-25(2)47-22-29(41-23-47)18-19-40-39-45-37(44-33(27-14-8-4-9-15-27)28-16-10-5-11-17-28)34-38(46-39)48(24-42-34)31-21-30(35(50)36(31)51)43-32(49)20-26-12-6-3-7-13-26/h3-17,22-25,30-31,33,35-36,50-51H,18-21H2,1-2H3,(H,43,49)(H2,40,44,45,46)/t30-,31+,35+,36-/m0/s1
InChIKeyJDENPPCCNJKFQG-HVMLIZDRSA-N
MW685.83 g/mol
LogP4.85
Rot. Bonds13

About N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide (PubChem CID 11621722) has the molecular formula C39H43N9O3 and a molecular weight of 685.83 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
PubChem CID11621722
Molecular FormulaC39H43N9O3
Molecular Weight685.83 g/mol
Exact Mass685.35
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide
SMILESCC(C)n1cnc(CCNc2nc(NC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1
InChIInChI=1S/C39H43N9O3/c1-25(2)47-22-29(41-23-47)18-19-40-39-45-37(44-33(27-14-8-4-9-15-27)28-16-10-5-11-17-28)34-38(46-39)48(24-42-34)31-21-30(35(50)36(31)51)43-32(49)20-26-12-6-3-7-13-26/h3-17,22-25,30-31,33,35-36,50-51H,18-21H2,1-2H3,(H,43,49)(H2,40,44,45,46)/t30-,31+,35+,36-/m0/s1
InChIKeyJDENPPCCNJKFQG-HVMLIZDRSA-N
XLogP4.85
TPSA155.04 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500685.83
LogP ≤ 54.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
CID 11570963
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]cyclopropanecarboxamide
CID 46230239
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
[(1S,2R,3S,5R)-3-(cyclobutanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 67019365
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
CID 68915834
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11505694
N-[(1S,2R,3S,4R)-4-[6-[[(3R)-1-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidine-1-carbonyl]pyrrolidin-3-yl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 24877821
N-[(1R,3S)-3-[6-[[4-[[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]carbamoylamino]cyclohexyl]amino]-2-[2-(1-methylimidazol-4-yl)ethylamino]purin-9-yl]cyclopentyl]-2-hydroxyacetamide
CID 88576249
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide (CID 11621722) is N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide is CC(C)n1cnc(CCNc2nc(NC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4C[C@H](NC(=O)Cc5ccccc5)[C@@H](O)[C@H]4O)c3n2)c1.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide?
The InChIKey is JDENPPCCNJKFQG-HVMLIZDRSA-N. The full InChI is InChI=1S/C39H43N9O3/c1-25(2)47-22-29(41-23-47)18-19-40-39-45-37(44-33(27-14-8-4-9-15-27)28-16-10-5-11-17-28)34-38(46-39)48(24-42-34)31-21-30(35(50)36(31)51)43-32(49)20-26-12-6-3-7-13-26/h3-17,22-25,30-31,33,35-36,50-51H,18-21H2,1-2H3,(H,43,49)(H2,40,44,45,46)/t30-,31+,35+,36-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide?
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide has a molecular weight of 685.83 g/mol, XLogP of 4.85, 13 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylacetamide is sourced from PubChem (CID 11621722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).