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

C40H51F3N10O6 — CID 87622359

IUPACN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H51F3N10O6/c1-4-16-52(37(56)40(41,42)43)30-18-31(34(55)33(30)54)53-22-46-32-35(45-20-29(23-5-9-27(58-2)10-6-23)24-7-11-28(59-3)12-8-24)49-38(50-36(32)53)51-17-14-26(21-51)48-39(57)47-25-13-15-44-19-25/h5-12,22,25-26,29-31,33-34,44,54-55H,4,13-21H2,1-3H3,(H,45,49,50)(H2,47,48,57)/t25?,26-,30+,31-,33-,34+/m1/s1
InChIKeyUBHKEAFMDVKICN-MZILTKQNSA-N
MW824.91 g/mol
LogP3.16
Rot. Bonds14

About 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

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 (PubChem CID 87622359) has the molecular formula C40H51F3N10O6 and a molecular weight of 824.91 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID87622359
Molecular FormulaC40H51F3N10O6
Molecular Weight824.91 g/mol
Exact Mass824.39
IUPAC NameN-[(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
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C40H51F3N10O6/c1-4-16-52(37(56)40(41,42)43)30-18-31(34(55)33(30)54)53-22-46-32-35(45-20-29(23-5-9-27(58-2)10-6-23)24-7-11-28(59-3)12-8-24)49-38(50-36(32)53)51-17-14-26(21-51)48-39(57)47-25-13-15-44-19-25/h5-12,22,25-26,29-31,33-34,44,54-55H,4,13-21H2,1-3H3,(H,45,49,50)(H2,47,48,57)/t25?,26-,30+,31-,33-,34+/m1/s1
InChIKeyUBHKEAFMDVKICN-MZILTKQNSA-N
XLogP3.16
TPSA191.26 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500824.91
LogP ≤ 53.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 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 with MolForge

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Related Compounds

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)-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)-2,3-dihydroxy-4-[6-[[2-(4-methoxyphenyl)-2-phenylethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68921212
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
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
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
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-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;hydrochloride
CID 66630542
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3S)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11848897
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 25028277
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 68964061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(OC)cc4)c4ccc(OC)cc4)nc(N4CC[C@@H](NC(=O)NC5CCNC5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 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?
The InChIKey is UBHKEAFMDVKICN-MZILTKQNSA-N. The full InChI is InChI=1S/C40H51F3N10O6/c1-4-16-52(37(56)40(41,42)43)30-18-31(34(55)33(30)54)53-22-46-32-35(45-20-29(23-5-9-27(58-2)10-6-23)24-7-11-28(59-3)12-8-24)49-38(50-36(32)53)51-17-14-26(21-51)48-39(57)47-25-13-15-44-19-25/h5-12,22,25-26,29-31,33-34,44,54-55H,4,13-21H2,1-3H3,(H,45,49,50)(H2,47,48,57)/t25?,26-,30+,31-,33-,34+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 824.91 g/mol, XLogP of 3.16, 14 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 87622359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).