4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

C21H27N7O3 — CID 14484522

IUPAC4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCNC(=O)C1CC(n2cnc3c(N)nc(NCCc4ccccc4)nc32)C(O)C1O
InChIInChI=1S/C21H27N7O3/c1-2-23-20(31)13-10-14(17(30)16(13)29)28-11-25-15-18(22)26-21(27-19(15)28)24-9-8-12-6-4-3-5-7-12/h3-7,11,13-14,16-17,29-30H,2,8-10H2,1H3,(H,23,31)(H3,22,24,26,27)
InChIKeyPEMXAUSKCMLNOP-UHFFFAOYSA-N
MW425.49 g/mol
LogP0.48
Rot. Bonds7

About 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide

4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (PubChem CID 14484522) has the molecular formula C21H27N7O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.

Molecular Properties

Compound Name4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
PubChem CID14484522
Molecular FormulaC21H27N7O3
Molecular Weight425.49 g/mol
Exact Mass425.22
IUPAC Name4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
SMILESCCNC(=O)C1CC(n2cnc3c(N)nc(NCCc4ccccc4)nc32)C(O)C1O
InChIInChI=1S/C21H27N7O3/c1-2-23-20(31)13-10-14(17(30)16(13)29)28-11-25-15-18(22)26-21(27-19(15)28)24-9-8-12-6-4-3-5-7-12/h3-7,11,13-14,16-17,29-30H,2,8-10H2,1H3,(H,23,31)(H3,22,24,26,27)
InChIKeyPEMXAUSKCMLNOP-UHFFFAOYSA-N
XLogP0.48
TPSA151.21 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 50.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

(1R,2S,3R,5S)-3-[6-amino-2-(2-phenylethylamino)purin-9-yl]-5-(4-methylpyrazol-1-yl)cyclopentane-1,2-diol
CID 11546563
N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87238458
[(1S,2R,3S,5R)-5-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
3-[4-[2-[[6-amino-9-[(3S,4R)-5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoic acid
CID 134203485
sodium 3-[4-[2-[[6-amino-9-[5-(ethylcarbamoyl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]amino]ethyl]phenyl]propanoate
CID 74083577
(1S,2R,3S,4R)-4-[6-amino-2-[2-(1,3-thiazol-2-yl)ethynyl]purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 101146400
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
3-[4-[2-[(6-amino-9-methylpurin-2-yl)amino]ethyl]phenyl]propanoic acid
CID 155061375
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aR)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 46780926
tert-butyl 3-[4-[2-[[9-[(3aS,4R,6S,6aS)-6-(ethylcarbamoyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-aminopurin-2-yl]amino]ethyl]phenyl]propanoate
CID 95709979
1-[(1S,2R,3S,4R)-4-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]pyridin-2-one
CID 46230194
(1S,2R,3S,4R)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentane-1-carboxylic acid
CID 23241675

Frequently Asked Questions

What is the IUPAC name of 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The IUPAC name of 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide (CID 14484522) is 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide.
What is the SMILES notation for 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The canonical SMILES for 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is CCNC(=O)C1CC(n2cnc3c(N)nc(NCCc4ccccc4)nc32)C(O)C1O.
What is the InChIKey of 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
The InChIKey is PEMXAUSKCMLNOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N7O3/c1-2-23-20(31)13-10-14(17(30)16(13)29)28-11-25-15-18(22)26-21(27-19(15)28)24-9-8-12-6-4-3-5-7-12/h3-7,11,13-14,16-17,29-30H,2,8-10H2,1H3,(H,23,31)(H3,22,24,26,27).
What are the key properties of 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide?
4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 0.48, 7 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide is sourced from PubChem (CID 14484522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).