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

C40H45F3N10O6 — CID 66645830

IUPACN-[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C38H44N10O4.C2HF3O2/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-23-42-32-35(40-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-37(46-36(32)48)47-18-16-27(22-47)43-38(52)41-20-26-15-9-10-17-39-26;3-2(4,5)1(6)7/h3-15,17,23,27-30,33-34,50-51H,2,16,18-22H2,1H3,(H,44,49)(H,40,45,46)(H2,41,43,52);(H,6,7)/t27-,29+,30-,33-,34-;/m1./s1
InChIKeyYFNPXTJOTBKJEI-OFIQCSSESA-N
MW818.86 g/mol
LogP3.74
Rot. Bonds12

About 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

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 (PubChem CID 66645830) has the molecular formula C40H45F3N10O6 and a molecular weight of 818.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID66645830
Molecular FormulaC40H45F3N10O6
Molecular Weight818.86 g/mol
Exact Mass818.35
IUPAC NameN-[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C38H44N10O4.C2HF3O2/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-23-42-32-35(40-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-37(46-36(32)48)47-18-16-27(22-47)43-38(52)41-20-26-15-9-10-17-39-26;3-2(4,5)1(6)7/h3-15,17,23,27-30,33-34,50-51H,2,16,18-22H2,1H3,(H,44,49)(H,40,45,46)(H2,41,43,52);(H,6,7)/t27-,29+,30-,33-,34-;/m1./s1
InChIKeyYFNPXTJOTBKJEI-OFIQCSSESA-N
XLogP3.74
TPSA219.75 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500818.86
LogP ≤ 53.74
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Analyze 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 with MolForge

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Related Compounds

[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 66645911
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
N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159508914
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-[(3R)-3-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
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-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
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
tert-butyl N-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]piperidin-4-yl]carbamate;2,2,2-trifluoroacetic acid
CID 66631021
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,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-[(3-hydroxyphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631205
N-[(3R)-1-[9-[(2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-4-methylpiperazine-1-carboxamide
CID 24771024

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccccc4)nc(N4CC[C@@H](NC(=O)NCc5ccccn5)C4)nc32)[C@@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of 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?
The InChIKey is YFNPXTJOTBKJEI-OFIQCSSESA-N. The full InChI is InChI=1S/C38H44N10O4.C2HF3O2/c1-2-31(49)44-29-19-30(34(51)33(29)50)48-23-42-32-35(40-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)45-37(46-36(32)48)47-18-16-27(22-47)43-38(52)41-20-26-15-9-10-17-39-26;3-2(4,5)1(6)7/h3-15,17,23,27-30,33-34,50-51H,2,16,18-22H2,1H3,(H,44,49)(H,40,45,46)(H2,41,43,52);(H,6,7)/t27-,29+,30-,33-,34-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 818.86 g/mol, XLogP of 3.74, 12 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66645830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).