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

C21H26ClN7O5S — CID 24898400

IUPACN-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClN7O5S/c1-2-15(30)26-13-9-14(18(32)17(13)31)29-10-25-16-19(27-21(22)28-20(16)29)24-8-7-11-3-5-12(6-4-11)35(23,33)34/h3-6,10,13-14,17-18,31-32H,2,7-9H2,1H3,(H,26,30)(H2,23,33,34)(H,24,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyUMNFJBJXCBRRKD-JFTQMJAMSA-N
MW524.00 g/mol
LogP0.34
Rot. Bonds8

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

N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 24898400) has the molecular formula C21H26ClN7O5S and a molecular weight of 524.00 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID24898400
Molecular FormulaC21H26ClN7O5S
Molecular Weight524.00 g/mol
Exact Mass523.14
IUPAC NameN-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C21H26ClN7O5S/c1-2-15(30)26-13-9-14(18(32)17(13)31)29-10-25-16-19(27-21(22)28-20(16)29)24-8-7-11-3-5-12(6-4-11)35(23,33)34/h3-6,10,13-14,17-18,31-32H,2,7-9H2,1H3,(H,26,30)(H2,23,33,34)(H,24,27,28)/t13-,14+,17+,18-/m0/s1
InChIKeyUMNFJBJXCBRRKD-JFTQMJAMSA-N
XLogP0.34
TPSA185.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.00
LogP ≤ 50.34
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[2-[2-(1H-imidazol-5-yl)ethylamino]-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]cyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 68921784
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-chloropurin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] acetate
CID 86647545
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
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
benzyl N-[(1S,2R,3S,4R)-4-[2-chloro-6-(cyclopentylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]carbamate
CID 86643999
N-[(1S,2R,3S)-4-[2-[(4-aminocyclohexyl)amino]-6-(3,3-dimethylbutylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771617
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87082889
N-[(1S,2R,3S,4R)-4-[6-[4-[2-[4-[2-(2-aminoethylamino)-2-oxoethyl]anilino]-2-oxoethyl]anilino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 25264704
[(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-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 24898400) is N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCCc4ccc(S(N)(=O)=O)cc4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is UMNFJBJXCBRRKD-JFTQMJAMSA-N. The full InChI is InChI=1S/C21H26ClN7O5S/c1-2-15(30)26-13-9-14(18(32)17(13)31)29-10-25-16-19(27-21(22)28-20(16)29)24-8-7-11-3-5-12(6-4-11)35(23,33)34/h3-6,10,13-14,17-18,31-32H,2,7-9H2,1H3,(H,26,30)(H2,23,33,34)(H,24,27,28)/t13-,14+,17+,18-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 524.00 g/mol, XLogP of 0.34, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[2-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 24898400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).