1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C41H49F3N10O9 — CID 25028743

IUPAC1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N10O7.C2HF3O2/c1-4-24-17-30(56-47-24)34-32(50)33(51)37(55-34)49-21-42-31-35(41-19-29(22-5-9-27(53-2)10-6-22)23-7-11-28(54-3)12-8-23)45-38(46-36(31)49)48-16-14-26(20-48)44-39(52)43-25-13-15-40-18-25;3-2(4,5)1(6)7/h5-12,17,21,25-26,29,32-34,37,40,50-51H,4,13-16,18-20H2,1-3H3,(H,41,45,46)(H2,43,44,52);(H,6,7)/t25-,26-,32+,33-,34-,37-;/m1./s1
InChIKeyFPPUVUZMTKWOFW-LOHQAQJJSA-N
MW882.90 g/mol
LogP3.50
Rot. Bonds13

About 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 25028743) has the molecular formula C41H49F3N10O9 and a molecular weight of 882.90 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID25028743
Molecular FormulaC41H49F3N10O9
Molecular Weight882.90 g/mol
Exact Mass882.36
IUPAC Name1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H48N10O7.C2HF3O2/c1-4-24-17-30(56-47-24)34-32(50)33(51)37(55-34)49-21-42-31-35(41-19-29(22-5-9-27(53-2)10-6-22)23-7-11-28(54-3)12-8-23)45-38(46-36(31)49)48-16-14-26(20-48)44-39(52)43-25-13-15-40-18-25;3-2(4,5)1(6)7/h5-12,17,21,25-26,29,32-34,37,40,50-51H,4,13-16,18-20H2,1-3H3,(H,41,45,46)(H2,43,44,52);(H,6,7)/t25-,26-,32+,33-,34-,37-;/m1./s1
InChIKeyFPPUVUZMTKWOFW-LOHQAQJJSA-N
XLogP3.50
TPSA243.51 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500882.90
LogP ≤ 53.50
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 25028743) is 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](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-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is FPPUVUZMTKWOFW-LOHQAQJJSA-N. The full InChI is InChI=1S/C39H48N10O7.C2HF3O2/c1-4-24-17-30(56-47-24)34-32(50)33(51)37(55-34)49-21-42-31-35(41-19-29(22-5-9-27(53-2)10-6-22)23-7-11-28(54-3)12-8-23)45-38(46-36(31)49)48-16-14-26(20-48)44-39(52)43-25-13-15-40-18-25;3-2(4,5)1(6)7/h5-12,17,21,25-26,29,32-34,37,40,50-51H,4,13-16,18-20H2,1-3H3,(H,41,45,46)(H2,43,44,52);(H,6,7)/t25-,26-,32+,33-,34-,37-;/m1./s1.
What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 882.90 g/mol, XLogP of 3.50, 13 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)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-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25028743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).