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

C43H48F3N9O6 — CID 87083222

IUPACN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc6c(c5)OCCCO6)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C43H48F3N9O6/c1-2-17-54(40(58)43(44,45)46)31-22-32(37(57)36(31)56)55-25-48-35-38(47-23-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27)51-41(52-39(35)55)53-18-16-29(24-53)50-42(59)49-28-14-15-33-34(21-28)61-20-9-19-60-33/h3-8,10-15,21,25,29-32,36-37,56-57H,2,9,16-20,22-24H2,1H3,(H,47,51,52)(H2,49,50,59)/t29-,31+,32-,36-,37+/m1/s1
InChIKeyQGSYQPMOXSRVKV-SXGGEUIESA-N
MW843.91 g/mol
LogP5.47
Rot. Bonds12

About 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

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 (PubChem CID 87083222) has the molecular formula C43H48F3N9O6 and a molecular weight of 843.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87083222
Molecular FormulaC43H48F3N9O6
Molecular Weight843.91 g/mol
Exact Mass843.37
IUPAC NameN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc6c(c5)OCCCO6)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C43H48F3N9O6/c1-2-17-54(40(58)43(44,45)46)31-22-32(37(57)36(31)56)55-25-48-35-38(47-23-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27)51-41(52-39(35)55)53-18-16-29(24-53)50-42(59)49-28-14-15-33-34(21-28)61-20-9-19-60-33/h3-8,10-15,21,25,29-32,36-37,56-57H,2,9,16-20,22-24H2,1H3,(H,47,51,52)(H2,49,50,59)/t29-,31+,32-,36-,37+/m1/s1
InChIKeyQGSYQPMOXSRVKV-SXGGEUIESA-N
XLogP5.47
TPSA179.23 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500843.91
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

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)-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-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea;hydrochloride
CID 66736082
1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
CID 23655015
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(thiophen-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771750
N-[(1S,2R,3R,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66645830
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)Nc5ccc6c(c5)OCCCO6)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is QGSYQPMOXSRVKV-SXGGEUIESA-N. The full InChI is InChI=1S/C43H48F3N9O6/c1-2-17-54(40(58)43(44,45)46)31-22-32(37(57)36(31)56)55-25-48-35-38(47-23-30(26-10-5-3-6-11-26)27-12-7-4-8-13-27)51-41(52-39(35)55)53-18-16-29(24-53)50-42(59)49-28-14-15-33-34(21-28)61-20-9-19-60-33/h3-8,10-15,21,25,29-32,36-37,56-57H,2,9,16-20,22-24H2,1H3,(H,47,51,52)(H2,49,50,59)/t29-,31+,32-,36-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 843.91 g/mol, XLogP of 5.47, 12 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87083222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).