1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C36H41F3N10O7 — CID 68831395

IUPAC1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N10O5.C2HF3O2/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22;3-2(4,5)1(6)7/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47);(H,6,7)/t22-,23?,27-,28+,29-,32-;/m1./s1
InChIKeyHILRMPVUWVSUBV-FWNZPZSBSA-N
MW782.78 g/mol
LogP3.01
Rot. Bonds9

About 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 68831395) has the molecular formula C36H41F3N10O7 and a molecular weight of 782.78 g/mol. Its IUPAC name is 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID68831395
Molecular FormulaC36H41F3N10O7
Molecular Weight782.78 g/mol
Exact Mass782.31
IUPAC Name1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C34H40N10O5.C2HF3O2/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22;3-2(4,5)1(6)7/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47);(H,6,7)/t22-,23?,27-,28+,29-,32-;/m1./s1
InChIKeyHILRMPVUWVSUBV-FWNZPZSBSA-N
XLogP3.01
TPSA225.05 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500782.78
LogP ≤ 53.01
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea
CID 68831396
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
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,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
CID 68967271
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-[(3-hydroxyphenyl)methyl]urea
CID 24946905
[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87592373
[(1S,2R,3S,5R)-2-hydroxy-5-[6-(naphthalen-1-ylmethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019364
(2R,3R,4S,5S)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(3-ethyl-1,2-oxazol-5-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
CID 25028060
1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 67541622
1-[1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 69116415
(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
(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 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 68831395) is 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is HILRMPVUWVSUBV-FWNZPZSBSA-N. The full InChI is InChI=1S/C34H40N10O5.C2HF3O2/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22;3-2(4,5)1(6)7/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47);(H,6,7)/t22-,23?,27-,28+,29-,32-;/m1./s1.
What are the key properties of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 782.78 g/mol, XLogP of 3.01, 9 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68831395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).