1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

C40H43F3N12O7 — CID 67542657

IUPAC1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cccc(O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H42N12O5.C2HF3O2/c1-2-50-46-34(45-47-50)32-30(52)31(53)36(55-32)49-22-41-29-33(39-20-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)43-37(44-35(29)49)48-17-16-26(21-48)42-38(54)40-19-23-10-9-15-27(51)18-23;3-2(4,5)1(6)7/h3-15,18,22,26,28,30-32,36,51-53H,2,16-17,19-21H2,1H3,(H,39,43,44)(H2,40,42,54);(H,6,7)/t26-,30+,31-,32+,36-;/m1./s1
InChIKeyIYXJHBKQWUXBFX-JCJZYQGLSA-N
MW860.85 g/mol
LogP3.49
Rot. Bonds12

About 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid

1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (PubChem CID 67542657) has the molecular formula C40H43F3N12O7 and a molecular weight of 860.85 g/mol. Its IUPAC name is 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
PubChem CID67542657
Molecular FormulaC40H43F3N12O7
Molecular Weight860.85 g/mol
Exact Mass860.33
IUPAC Name1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cccc(O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C38H42N12O5.C2HF3O2/c1-2-50-46-34(45-47-50)32-30(52)31(53)36(55-32)49-22-41-29-33(39-20-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)43-37(44-35(29)49)48-17-16-26(21-48)42-38(54)40-19-23-10-9-15-27(51)18-23;3-2(4,5)1(6)7/h3-15,18,22,26,28,30-32,36,51-53H,2,16-17,19-21H2,1H3,(H,39,43,44)(H2,40,42,54);(H,6,7)/t26-,30+,31-,32+,36-;/m1./s1
InChIKeyIYXJHBKQWUXBFX-JCJZYQGLSA-N
XLogP3.49
TPSA250.82 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500860.85
LogP ≤ 53.49
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 1-[(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]-3-[(3-hydroxyphenyl)methyl]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-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid (CID 67542657) is 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6cccc(O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is IYXJHBKQWUXBFX-JCJZYQGLSA-N. The full InChI is InChI=1S/C38H42N12O5.C2HF3O2/c1-2-50-46-34(45-47-50)32-30(52)31(53)36(55-32)49-22-41-29-33(39-20-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)43-37(44-35(29)49)48-17-16-26(21-48)42-38(54)40-19-23-10-9-15-27(51)18-23;3-2(4,5)1(6)7/h3-15,18,22,26,28,30-32,36,51-53H,2,16-17,19-21H2,1H3,(H,39,43,44)(H2,40,42,54);(H,6,7)/t26-,30+,31-,32+,36-;/m1./s1.
What are the key properties of 1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid?
1-[(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]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 860.85 g/mol, XLogP of 3.49, 12 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-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67542657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).