N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

C21H27F3N6O3 — CID 88867845

IUPACN-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCCC#Cc1nc(N)c2ncn(C3CC(N(CCC)C(=O)C(F)(F)F)C(O)C3O)c2n1
InChIInChI=1S/C21H27F3N6O3/c1-3-5-6-7-8-14-27-18(25)15-19(28-14)30(11-26-15)13-10-12(16(31)17(13)32)29(9-4-2)20(33)21(22,23)24/h11-13,16-17,31-32H,3-6,9-10H2,1-2H3,(H2,25,27,28)
InChIKeyXEWPALMNTHJWMK-UHFFFAOYSA-N
MW468.48 g/mol
LogP1.79
Rot. Bonds6

About N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (PubChem CID 88867845) has the molecular formula C21H27F3N6O3 and a molecular weight of 468.48 g/mol. Its IUPAC name is N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.

Molecular Properties

Compound NameN-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
PubChem CID88867845
Molecular FormulaC21H27F3N6O3
Molecular Weight468.48 g/mol
Exact Mass468.21
IUPAC NameN-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCCC#Cc1nc(N)c2ncn(C3CC(N(CCC)C(=O)C(F)(F)F)C(O)C3O)c2n1
InChIInChI=1S/C21H27F3N6O3/c1-3-5-6-7-8-14-27-18(25)15-19(28-14)30(11-26-15)13-10-12(16(31)17(13)32)29(9-4-2)20(33)21(22,23)24/h11-13,16-17,31-32H,3-6,9-10H2,1-2H3,(H2,25,27,28)
InChIKeyXEWPALMNTHJWMK-UHFFFAOYSA-N
XLogP1.79
TPSA130.39 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.48
LogP ≤ 51.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

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
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
1-[[(2R,3S,4R,5R)-5-(6-amino-2-hex-1-ynylpurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-methylurea
CID 14999743
2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 22016781
(2R,5S)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(ethylsulfanylmethyl)oxolane-3,4-diol
CID 69413722
(3R,4S,5R)-2-(6-amino-2-oct-1-ynylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46875357
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-diphenylethylamino)-2-hex-1-ynylpurin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 67019346
(2R,5R)-2-(6-amino-2-hex-1-ynylpurin-9-yl)-5-(azidomethyl)oxolane-3,4-diol
CID 91120128
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-[(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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87083255

Frequently Asked Questions

What is the IUPAC name of N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The IUPAC name of N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (CID 88867845) is N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.
What is the SMILES notation for N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The canonical SMILES for N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is CCCCC#Cc1nc(N)c2ncn(C3CC(N(CCC)C(=O)C(F)(F)F)C(O)C3O)c2n1.
What is the InChIKey of N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The InChIKey is XEWPALMNTHJWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27F3N6O3/c1-3-5-6-7-8-14-27-18(25)15-19(28-14)30(11-26-15)13-10-12(16(31)17(13)32)29(9-4-2)20(33)21(22,23)24/h11-13,16-17,31-32H,3-6,9-10H2,1-2H3,(H2,25,27,28).
What are the key properties of N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide has a molecular weight of 468.48 g/mol, XLogP of 1.79, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is sourced from PubChem (CID 88867845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).