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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid

C39H42F3N13O6 — CID 69022424

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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41N13O4.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(51)30(52)35(54-31)49-22-41-28-32(39-20-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)43-36(44-34(28)49)48-18-16-26(21-48)42-37(53)40-19-25-15-9-10-17-38-25;3-2(4,5)1(6)7/h3-15,17,22,26-27,29-31,35,51-52H,2,16,18-21H2,1H3,(H,39,43,44)(H2,40,42,53);(H,6,7)/t26-,29+,30-,31+,35-;/m1./s1
InChIKeyBJSOJJAJOHLPPB-BDXMQQNSSA-N
MW845.84 g/mol
LogP3.17
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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 69022424) has the molecular formula C39H42F3N13O6 and a molecular weight of 845.84 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID69022424
Molecular FormulaC39H42F3N13O6
Molecular Weight845.84 g/mol
Exact Mass845.33
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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41N13O4.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(51)30(52)35(54-31)49-22-41-28-32(39-20-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)43-36(44-34(28)49)48-18-16-26(21-48)42-37(53)40-19-25-15-9-10-17-38-25;3-2(4,5)1(6)7/h3-15,17,22,26-27,29-31,35,51-52H,2,16,18-21H2,1H3,(H,39,43,44)(H2,40,42,53);(H,6,7)/t26-,29+,30-,31+,35-;/m1./s1
InChIKeyBJSOJJAJOHLPPB-BDXMQQNSSA-N
XLogP3.17
TPSA243.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500845.84
LogP ≤ 53.17
H-Bond Donors ≤ 56
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-(pyridin-2-ylmethyl)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-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid (CID 69022424) 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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccccn6)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is BJSOJJAJOHLPPB-BDXMQQNSSA-N. The full InChI is InChI=1S/C37H41N13O4.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(51)30(52)35(54-31)49-22-41-28-32(39-20-27(23-11-5-3-6-12-23)24-13-7-4-8-14-24)43-36(44-34(28)49)48-18-16-26(21-48)42-37(53)40-19-25-15-9-10-17-38-25;3-2(4,5)1(6)7/h3-15,17,22,26-27,29-31,35,51-52H,2,16,18-21H2,1H3,(H,39,43,44)(H2,40,42,53);(H,6,7)/t26-,29+,30-,31+,35-;/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-(pyridin-2-ylmethyl)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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 845.84 g/mol, XLogP of 3.17, 12 rotatable bonds, 6 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-(pyridin-2-ylmethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 69022424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).