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

C18H27ClN6O3 — CID 24771086

IUPACN-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CC(n2cnc3c(NC(CC)CC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN6O3/c1-4-9(5-2)21-16-13-17(24-18(19)23-16)25(8-20-13)11-7-10(14(27)15(11)28)22-12(26)6-3/h8-11,14-15,27-28H,4-7H2,1-3H3,(H,22,26)(H,21,23,24)/t10-,11?,14+,15-/m0/s1
InChIKeyMIVFLRKONVQVSU-PIQRLEGTSA-N
MW410.91 g/mol
LogP1.64
Rot. Bonds7

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

N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (PubChem CID 24771086) has the molecular formula C18H27ClN6O3 and a molecular weight of 410.91 g/mol. Its IUPAC name is N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.

Molecular Properties

Compound NameN-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
PubChem CID24771086
Molecular FormulaC18H27ClN6O3
Molecular Weight410.91 g/mol
Exact Mass410.18
IUPAC NameN-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
SMILESCCC(=O)N[C@H]1CC(n2cnc3c(NC(CC)CC)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H27ClN6O3/c1-4-9(5-2)21-16-13-17(24-18(19)23-16)25(8-20-13)11-7-10(14(27)15(11)28)22-12(26)6-3/h8-11,14-15,27-28H,4-7H2,1-3H3,(H,22,26)(H,21,23,24)/t10-,11?,14+,15-/m0/s1
InChIKeyMIVFLRKONVQVSU-PIQRLEGTSA-N
XLogP1.64
TPSA125.19 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.91
LogP ≤ 51.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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Related Compounds

N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
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
N-[(1S,2R,3S)-4-[2-chloro-6-(3,3-diphenylpropylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771084
N-[(2R,3S,4S)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 87333330
N-[(1S,2R,3S,4R)-4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]butanamide
CID 86622642
[(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-chloro-6-[2-(4-sulfamoylphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24898400
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
[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-[4-[2-chloro-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxyacetamide
CID 74831118
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The IUPAC name of N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide (CID 24771086) is N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide.
What is the SMILES notation for N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The canonical SMILES for N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is CCC(=O)N[C@H]1CC(n2cnc3c(NC(CC)CC)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
The InChIKey is MIVFLRKONVQVSU-PIQRLEGTSA-N. The full InChI is InChI=1S/C18H27ClN6O3/c1-4-9(5-2)21-16-13-17(24-18(19)23-16)25(8-20-13)11-7-10(14(27)15(11)28)22-12(26)6-3/h8-11,14-15,27-28H,4-7H2,1-3H3,(H,22,26)(H,21,23,24)/t10-,11?,14+,15-/m0/s1.
What are the key properties of N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide?
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide has a molecular weight of 410.91 g/mol, XLogP of 1.64, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide is sourced from PubChem (CID 24771086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).