ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

C44H51F3N10O8 — CID 25030600

IUPACethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H50N10O6.C2HF3O2/c1-3-57-40(55)29-14-15-33(43-22-29)50-19-16-30(17-20-50)46-42(56)47-31-18-21-51(24-31)41-48-37(34-38(49-41)52(25-45-34)39-36(54)35(53)26(2)58-39)44-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28;3-2(4,5)1(6)7/h4-15,22,25-26,30-32,35-36,39,53-54H,3,16-21,23-24H2,1-2H3,(H,44,48,49)(H2,46,47,56);(H,6,7)/t26-,31-,35-,36-,39-;/m1./s1
InChIKeyBTPGIUOLNGBHDB-IWEJMDBDSA-N
MW904.95 g/mol
LogP4.46
Rot. Bonds12

About ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid

ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (PubChem CID 25030600) has the molecular formula C44H51F3N10O8 and a molecular weight of 904.95 g/mol. Its IUPAC name is ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Nameethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
PubChem CID25030600
Molecular FormulaC44H51F3N10O8
Molecular Weight904.95 g/mol
Exact Mass904.38
IUPAC Nameethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid
SMILESCCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F
InChIInChI=1S/C42H50N10O6.C2HF3O2/c1-3-57-40(55)29-14-15-33(43-22-29)50-19-16-30(17-20-50)46-42(56)47-31-18-21-51(24-31)41-48-37(34-38(49-41)52(25-45-34)39-36(54)35(53)26(2)58-39)44-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28;3-2(4,5)1(6)7/h4-15,22,25-26,30-32,35-36,39,53-54H,3,16-21,23-24H2,1-2H3,(H,44,48,49)(H2,46,47,56);(H,6,7)/t26-,31-,35-,36-,39-;/m1./s1
InChIKeyBTPGIUOLNGBHDB-IWEJMDBDSA-N
XLogP4.46
TPSA229.42 Ų
H-Bond Donors6
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500904.95
LogP ≤ 54.46
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1015

Analyze ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

Adenosine-5'-mononicotinate
CID 96777
ddI & Palinavir
CID 135499701
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
CID 25027160
4-{[(R)-3-(3-{(R)-1-[9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(2,2-diphenyl-ethylamino)-9H-purin-2-yl]-pyrrolidine-3-yl}-ureido)-pyrrolidine-1-carbonyl]-amino}-piperidine-1-carboxylic acid benzyl ester trifluoroacetate
CID 25027619
6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 25027621
4-{1-[9-((2R,3R,4S,5R)-3,4-dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(2,2-diphenyl-ethylamino)-9H-purin-2-yl]-pyrrolidin-3-yl}-piperazine-1-carboxylic acid benzyl ester trifluoroacetate
CID 25027847
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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
CID 25028745
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-(3-pyridin-4-ylpyrrolidin-1-yl)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 25029196
4-[(R)-3-(3-{(R)-1-[6-(2,2-Diphenyl-ethylamino)-9-((2R,3R,4S,5S)-5-ethylcarbamoyl-3,4-dihydroxy-tetrahydro-furan-2-yl)-9H-purin-2-yl]-pyrrolidin-3-yl}-ureido)-pyrrolidine-1-carbonyl]-benzoic acid methyl ester trifluoroacetate
CID 25029654
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 25029903
N-[(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]pyridine-3-carboxamide;2,2,2-trifluoroacetic acid
CID 25030143
1-{(R)-1-[9-((2R,3R,4S,5R)-3,4-Dihydroxy-5-hydroxymethyl-tetrahydro-furan-2-yl)-6-(2,2-diphenyl-ethylamino)-9H-purin-2-yl]-pyrrolidin-3-yl}-3-(3,4,5,6-tetrahydro-2H-[1,2']bipyridinyl-4-yl)-urea trifluoroacetate
CID 25030377

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The IUPAC name of ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid (CID 25030600) is ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid.
What is the SMILES notation for ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The canonical SMILES for ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is CCOC(=O)c1ccc(N2CCC(NC(=O)N[C@@H]3CCN(c4nc(NCC(c5ccccc5)c5ccccc5)c5ncn([C@@H]6O[C@H](C)[C@@H](O)[C@H]6O)c5n4)C3)CC2)nc1.O=C(O)C(F)(F)F.
What is the InChIKey of ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
The InChIKey is BTPGIUOLNGBHDB-IWEJMDBDSA-N. The full InChI is InChI=1S/C42H50N10O6.C2HF3O2/c1-3-57-40(55)29-14-15-33(43-22-29)50-19-16-30(17-20-50)46-42(56)47-31-18-21-51(24-31)41-48-37(34-38(49-41)52(25-45-34)39-36(54)35(53)26(2)58-39)44-23-32(27-10-6-4-7-11-27)28-12-8-5-9-13-28;3-2(4,5)1(6)7/h4-15,22,25-26,30-32,35-36,39,53-54H,3,16-21,23-24H2,1-2H3,(H,44,48,49)(H2,46,47,56);(H,6,7)/t26-,31-,35-,36-,39-;/m1./s1.
What are the key properties of ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid?
ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid has a molecular weight of 904.95 g/mol, XLogP of 4.46, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[4-[[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]piperidin-1-yl]pyridine-3-carboxylate;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).