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

C39H46N10O5 — CID 11848627

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
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
InChIInChI=1S/C39H46N10O5/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/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53)/t28-,30-,33-,34-,37-/m1/s1
InChIKeyTXHCTGZGOUBGAW-PKHRVYTOSA-N
MW734.86 g/mol
LogP2.62
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

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 (PubChem CID 11848627) has the molecular formula C39H46N10O5 and a molecular weight of 734.86 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.

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
PubChem CID11848627
Molecular FormulaC39H46N10O5
Molecular Weight734.86 g/mol
Exact Mass734.37
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
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
InChIInChI=1S/C39H46N10O5/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/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53)/t28-,30-,33-,34-,37-/m1/s1
InChIKeyTXHCTGZGOUBGAW-PKHRVYTOSA-N
XLogP2.62
TPSA186.05 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds11
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500734.86
LogP ≤ 52.62
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

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 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?
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 (CID 11848627) 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.
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?
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 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.
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?
The InChIKey is TXHCTGZGOUBGAW-PKHRVYTOSA-N. The full InChI is InChI=1S/C39H46N10O5/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/h1-13,17,24,27-30,33-34,37,50-52H,14-16,18-23H2,(H,41,45,46)(H2,43,44,53)/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?
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 has a molecular weight of 734.86 g/mol, XLogP of 2.62, 11 rotatable bonds, 6 hydrogen bond donors, and 13 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 is sourced from PubChem (CID 11848627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).