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

C33H45F3N8O4 — CID 87083215

IUPACN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4OCc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H45F3N8O4/c1-4-14-43(31(47)33(34,35)36)23-16-24(28(46)27(23)45)44-19-37-26-29(39-32(40-30(26)44)42-15-13-21(17-42)41(2)3)38-22-11-8-12-25(22)48-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-25,27-28,45-46H,4,8,11-18H2,1-3H3,(H,38,39,40)/t21-,22+,23+,24-,25+,27-,28+/m1/s1
InChIKeyMSNXOWXXSOYHQL-GLVSTPEYSA-N
MW674.77 g/mol
LogP3.35
Rot. Bonds11

About 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

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 (PubChem CID 87083215) has the molecular formula C33H45F3N8O4 and a molecular weight of 674.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87083215
Molecular FormulaC33H45F3N8O4
Molecular Weight674.77 g/mol
Exact Mass674.35
IUPAC NameN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4OCc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C33H45F3N8O4/c1-4-14-43(31(47)33(34,35)36)23-16-24(28(46)27(23)45)44-19-37-26-29(39-32(40-30(26)44)42-15-13-21(17-42)41(2)3)38-22-11-8-12-25(22)48-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-25,27-28,45-46H,4,8,11-18H2,1-3H3,(H,38,39,40)/t21-,22+,23+,24-,25+,27-,28+/m1/s1
InChIKeyMSNXOWXXSOYHQL-GLVSTPEYSA-N
XLogP3.35
TPSA132.11 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.77
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

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
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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66630922
N-[(1S,2R,3S,4R)-4-[6-[[(1S,2S)-2-cyclopentylcyclopentyl]amino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630581
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
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-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630866
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylcarbamoylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87083222
[(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66631280
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-[(2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66645916

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(N[C@H]4CCC[C@@H]4OCc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is MSNXOWXXSOYHQL-GLVSTPEYSA-N. The full InChI is InChI=1S/C33H45F3N8O4/c1-4-14-43(31(47)33(34,35)36)23-16-24(28(46)27(23)45)44-19-37-26-29(39-32(40-30(26)44)42-15-13-21(17-42)41(2)3)38-22-11-8-12-25(22)48-18-20-9-6-5-7-10-20/h5-7,9-10,19,21-25,27-28,45-46H,4,8,11-18H2,1-3H3,(H,38,39,40)/t21-,22+,23+,24-,25+,27-,28+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 674.77 g/mol, XLogP of 3.35, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87083215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).