N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

C24H25ClN6O3 — CID 87333330

IUPACN-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1C[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25ClN6O3/c1-2-18(32)28-16-10-17(21(34)20(16)33)31-12-27-19-22(29-24(25)30-23(19)31)26-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16-17,20-21,33-34H,2,10-11H2,1H3,(H,28,32)(H,26,29,30)/t16?,17-,20+,21-/m0/s1
InChIKeyYADKCCVXXXQNKV-KIYFEYOTSA-N
MW480.96 g/mol
LogP2.81
Rot. Bonds6

About N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide

N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 87333330) has the molecular formula C24H25ClN6O3 and a molecular weight of 480.96 g/mol. Its IUPAC name is N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID87333330
Molecular FormulaC24H25ClN6O3
Molecular Weight480.96 g/mol
Exact Mass480.17
IUPAC NameN-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)NC1C[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H25ClN6O3/c1-2-18(32)28-16-10-17(21(34)20(16)33)31-12-27-19-22(29-24(25)30-23(19)31)26-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16-17,20-21,33-34H,2,10-11H2,1H3,(H,28,32)(H,26,29,30)/t16?,17-,20+,21-/m0/s1
InChIKeyYADKCCVXXXQNKV-KIYFEYOTSA-N
XLogP2.81
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.96
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(2R,3S,4R)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87333333
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-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
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)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24898400
N-[(1S,2R,3S,4R)-4-[8-amino-2-chloro-6-(naphthalen-1-ylmethyl)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87240626
[(1S,2R,3S,5R)-2-hydroxy-5-[6-(naphthalen-1-ylmethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019364
N-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
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
(1S,2R,3R,5R)-3-(hydroxymethyl)-5-[6-(naphthalen-1-ylmethylamino)purin-9-yl]cyclopentane-1,2-diol
CID 134872340

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 87333330) is N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)NC1C[C@H](n2cnc3c(NCc4cccc5ccccc45)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is YADKCCVXXXQNKV-KIYFEYOTSA-N. The full InChI is InChI=1S/C24H25ClN6O3/c1-2-18(32)28-16-10-17(21(34)20(16)33)31-12-27-19-22(29-24(25)30-23(19)31)26-11-14-8-5-7-13-6-3-4-9-15(13)14/h3-9,12,16-17,20-21,33-34H,2,10-11H2,1H3,(H,28,32)(H,26,29,30)/t16?,17-,20+,21-/m0/s1.
What are the key properties of N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 480.96 g/mol, XLogP of 2.81, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 87333330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).