N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

C21H25ClN6O5 — CID 90761245

IUPACN-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CC(n2cnc3c(NC(CO)Cc4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27)
InChIKeyMNPCJNTWLYJYNG-UHFFFAOYSA-N
MW476.92 g/mol
LogP-0.36
Rot. Bonds8

About N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide

N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (PubChem CID 90761245) has the molecular formula C21H25ClN6O5 and a molecular weight of 476.92 g/mol. Its IUPAC name is N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.

Molecular Properties

Compound NameN-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
PubChem CID90761245
Molecular FormulaC21H25ClN6O5
Molecular Weight476.92 g/mol
Exact Mass476.16
IUPAC NameN-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
SMILESO=C(CO)NC1CC(n2cnc3c(NC(CO)Cc4ccccc4)nc(Cl)nc32)C(O)C1O
InChIInChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27)
InChIKeyMNPCJNTWLYJYNG-UHFFFAOYSA-N
XLogP-0.36
TPSA165.65 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.92
LogP ≤ 5-0.36
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

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Related Compounds

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
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-N-ethyl-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purine-2-carboxamide
CID 59418823
benzyl N-[(2S)-1-[[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 87240157
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109
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
N-[(1S,2R,3S,4R)-4-[2-[3-[[3-[3-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]prop-2-ynylcarbamoylamino]phenyl]carbamoylamino]prop-1-ynyl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 59418818
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
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
(1R,2S,3R,5R)-3-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-[4-(hydroxymethyl)-2H-imidazol-2-yl]cyclopentane-1,2-diol
CID 59496968
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The IUPAC name of N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide (CID 90761245) is N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide.
What is the SMILES notation for N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The canonical SMILES for N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is O=C(CO)NC1CC(n2cnc3c(NC(CO)Cc4ccccc4)nc(Cl)nc32)C(O)C1O.
What is the InChIKey of N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
The InChIKey is MNPCJNTWLYJYNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN6O5/c22-21-26-19(24-12(8-29)6-11-4-2-1-3-5-11)16-20(27-21)28(10-23-16)14-7-13(17(32)18(14)33)25-15(31)9-30/h1-5,10,12-14,17-18,29-30,32-33H,6-9H2,(H,25,31)(H,24,26,27).
What are the key properties of N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide?
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide has a molecular weight of 476.92 g/mol, XLogP of -0.36, 8 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide is sourced from PubChem (CID 90761245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).