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

C41H43F3N10O7 — CID 25028745

About 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

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 (PubChem CID 25028745) has the molecular formula C41H43F3N10O7 and a molecular weight of 844.85 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 25028745
• Molecular Formula: C41H43F3N10O7
• Molecular Weight: 844.85 g/mol
• Exact Mass: 844.33
• IUPAC Name: 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
• SMILES: CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
• InChI: InChI=1S/C39H42N10O5.C2HF3O2/c1-2-27-19-30(54-47-27)34-32(50)33(51)37(53-34)49-23-43-31-35(41-21-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-38(46-36(31)49)48-18-15-28(22-48)44-39(52)42-20-24-13-16-40-17-14-24;3-2(4,5)1(6)7/h3-14,16-17,19,23,28-29,32-34,37,50-51H,2,15,18,20-22H2,1H3,(H,41,45,46)(H2,42,44,52);(H,6,7)/t28-,32+,33-,34-,37-;/m1./s1
• InChIKey: OSBAXPBYBFFUTD-FQEGKLHASA-N
• XLogP: 4.72
• TPSA: 225.91 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.85
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F.

What is the InChIKey of 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?

The InChIKey is OSBAXPBYBFFUTD-FQEGKLHASA-N. The full InChI is InChI=1S/C39H42N10O5.C2HF3O2/c1-2-27-19-30(54-47-27)34-32(50)33(51)37(53-34)49-23-43-31-35(41-21-29(25-9-5-3-6-10-25)26-11-7-4-8-12-26)45-38(46-36(31)49)48-18-15-28(22-48)44-39(52)42-20-24-13-16-40-17-14-24;3-2(4,5)1(6)7/h3-14,16-17,19,23,28-29,32-34,37,50-51H,2,15,18,20-22H2,1H3,(H,41,45,46)(H2,42,44,52);(H,6,7)/t28-,32+,33-,34-,37-;/m1./s1.

What are the key properties of 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?

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 has a molecular weight of 844.85 g/mol, XLogP of 4.72, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 25028745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).