N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

C23H28F3N7O3 — CID 87238458

IUPACN-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28F3N7O3/c1-2-10-32(21(36)23(24,25)26)14-11-15(18(35)17(14)34)33-12-29-16-19(27)30-22(31-20(16)33)28-9-8-13-6-4-3-5-7-13/h3-7,12,14-15,17-18,34-35H,2,8-11H2,1H3,(H3,27,28,30,31)/t14-,15+,17+,18-/m0/s1
InChIKeyIPBDNWBKJDRQKY-IDCNUPLLSA-N
MW507.52 g/mol
LogP1.90
Rot. Bonds8

About N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (PubChem CID 87238458) has the molecular formula C23H28F3N7O3 and a molecular weight of 507.52 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
PubChem CID87238458
Molecular FormulaC23H28F3N7O3
Molecular Weight507.52 g/mol
Exact Mass507.22
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C23H28F3N7O3/c1-2-10-32(21(36)23(24,25)26)14-11-15(18(35)17(14)34)33-12-29-16-19(27)30-22(31-20(16)33)28-9-8-13-6-4-3-5-7-13/h3-7,12,14-15,17-18,34-35H,2,8-11H2,1H3,(H3,27,28,30,31)/t14-,15+,17+,18-/m0/s1
InChIKeyIPBDNWBKJDRQKY-IDCNUPLLSA-N
XLogP1.90
TPSA142.42 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.52
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide with MolForge

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Related Compounds

4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-N-ethyl-2,3-dihydroxycyclopentane-1-carboxamide
CID 14484522
[(1S,2R,3S,5R)-5-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 88867845
(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-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87623299
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,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(1S,2S)-2-phenylmethoxycyclopentyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87083215
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]cyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87623356
N-[(1S,2R,3S,4R)-4-[6-(3,3-dimethylbutylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87333484
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87622359
9-benzyl-2-N-(2-phenylethyl)purine-2,6-diamine
CID 18332703
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

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The IUPAC name of 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) is N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N)nc(NCCc4ccccc4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The InChIKey is IPBDNWBKJDRQKY-IDCNUPLLSA-N. The full InChI is InChI=1S/C23H28F3N7O3/c1-2-10-32(21(36)23(24,25)26)14-11-15(18(35)17(14)34)33-12-29-16-19(27)30-22(31-20(16)33)28-9-8-13-6-4-3-5-7-13/h3-7,12,14-15,17-18,34-35H,2,8-11H2,1H3,(H3,27,28,30,31)/t14-,15+,17+,18-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide has a molecular weight of 507.52 g/mol, XLogP of 1.90, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is sourced from PubChem (CID 87238458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).