1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

C41H47F3N10O7 — CID 25030377

IUPAC1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccccn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46N10O5.C2HF3O2/c50-23-30-33(51)34(52)37(54-30)49-24-42-32-35(41-21-29(25-9-3-1-4-10-25)26-11-5-2-6-12-26)45-38(46-36(32)49)48-20-16-28(22-48)44-39(53)43-27-14-18-47(19-15-27)31-13-7-8-17-40-31;3-2(4,5)1(6)7/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53);(H,6,7)/t28-,30-,33-,34-,37-;/m1./s1
InChIKeyREYQZOYHDQOKDI-ZMESUOJFSA-N
MW848.88 g/mol
LogP3.26
Rot. Bonds11

About 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid

1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (PubChem CID 25030377) has the molecular formula C41H47F3N10O7 and a molecular weight of 848.88 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
PubChem CID25030377
Molecular FormulaC41H47F3N10O7
Molecular Weight848.88 g/mol
Exact Mass848.36
IUPAC Name1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid
SMILESO=C(NC1CCN(c2ccccn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F
InChIInChI=1S/C39H46N10O5.C2HF3O2/c50-23-30-33(51)34(52)37(54-30)49-24-42-32-35(41-21-29(25-9-3-1-4-10-25)26-11-5-2-6-12-26)45-38(46-36(32)49)48-20-16-28(22-48)44-39(53)43-27-14-18-47(19-15-27)31-13-7-8-17-40-31;3-2(4,5)1(6)7/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53);(H,6,7)/t28-,30-,33-,34-,37-;/m1./s1
InChIKeyREYQZOYHDQOKDI-ZMESUOJFSA-N
XLogP3.26
TPSA223.35 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds11
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.88
LogP ≤ 53.26
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Analyze 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-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-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid (CID 25030377) is 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is O=C(NC1CCN(c2ccccn2)CC1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](CO)[C@@H](O)[C@H]4O)c3n2)C1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is REYQZOYHDQOKDI-ZMESUOJFSA-N. The full InChI is InChI=1S/C39H46N10O5.C2HF3O2/c50-23-30-33(51)34(52)37(54-30)49-24-42-32-35(41-21-29(25-9-3-1-4-10-25)26-11-5-2-6-12-26)45-38(46-36(32)49)48-20-16-28(22-48)44-39(53)43-27-14-18-47(19-15-27)31-13-7-8-17-40-31;3-2(4,5)1(6)7/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53);(H,6,7)/t28-,30-,33-,34-,37-;/m1./s1.
What are the key properties of 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid?
1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 848.88 g/mol, XLogP of 3.26, 11 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(1-pyridin-2-ylpiperidin-4-yl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).