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

C41H43F3N10O9 — CID 25027160

IUPAC1-[(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
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H42N10O7.C2HF3O2/c1-2-25-17-30(56-47-25)34-32(52)33(53)37(55-34)49-21-43-31-35(41-19-29(23-3-7-27(50)8-4-23)24-5-9-28(51)10-6-24)45-38(46-36(31)49)48-16-13-26(20-48)44-39(54)42-18-22-11-14-40-15-12-22;3-2(4,5)1(6)7/h3-12,14-15,17,21,26,29,32-34,37,50-53H,2,13,16,18-20H2,1H3,(H,41,45,46)(H2,42,44,54);(H,6,7)/t26-,32+,33-,34-,37-;/m1./s1
InChIKeyDOLPDGIOJQPDFJ-JEOCPHDKSA-N
MW876.85 g/mol
LogP4.13
Rot. Bonds12

About 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

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 (PubChem CID 25027160) has the molecular formula C41H43F3N10O9 and a molecular weight of 876.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID25027160
Molecular FormulaC41H43F3N10O9
Molecular Weight876.85 g/mol
Exact Mass876.32
IUPAC Name1-[(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
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)on1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H42N10O7.C2HF3O2/c1-2-25-17-30(56-47-25)34-32(52)33(53)37(55-34)49-21-43-31-35(41-19-29(23-3-7-27(50)8-4-23)24-5-9-28(51)10-6-24)45-38(46-36(31)49)48-16-13-26(20-48)44-39(54)42-18-22-11-14-40-15-12-22;3-2(4,5)1(6)7/h3-12,14-15,17,21,26,29,32-34,37,50-53H,2,13,16,18-20H2,1H3,(H,41,45,46)(H2,42,44,54);(H,6,7)/t26-,32+,33-,34-,37-;/m1./s1
InChIKeyDOLPDGIOJQPDFJ-JEOCPHDKSA-N
XLogP4.13
TPSA266.37 Ų
H-Bond Donors8
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500876.85
LogP ≤ 54.13
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1016

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)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-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?
The InChIKey is DOLPDGIOJQPDFJ-JEOCPHDKSA-N. The full InChI is InChI=1S/C39H42N10O7.C2HF3O2/c1-2-25-17-30(56-47-25)34-32(52)33(53)37(55-34)49-21-43-31-35(41-19-29(23-3-7-27(50)8-4-23)24-5-9-28(51)10-6-24)45-38(46-36(31)49)48-16-13-26(20-48)44-39(54)42-18-22-11-14-40-15-12-22;3-2(4,5)1(6)7/h3-12,14-15,17,21,26,29,32-34,37,50-53H,2,13,16,18-20H2,1H3,(H,41,45,46)(H2,42,44,54);(H,6,7)/t26-,32+,33-,34-,37-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 876.85 g/mol, XLogP of 4.13, 12 rotatable bonds, 8 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-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 is sourced from PubChem (CID 25027160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).