1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

C34H35N13O4 — CID 67541673

IUPAC1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nn[nH]n5)[C@@H](O)[C@@H]4O)c3n2)C1
InChIInChI=1S/C34H35N13O4/c48-26-27(49)32(51-28(26)30-42-44-45-43-30)47-19-37-25-29(36-17-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)40-33(41-31(25)47)46-15-13-23(18-46)39-34(50)38-22-12-7-14-35-16-22/h1-12,14,16,19,23-24,26-28,32,48-49H,13,15,17-18H2,(H,36,40,41)(H2,38,39,50)(H,42,43,44,45)/t23-,26+,27+,28+,32-/m1/s1
InChIKeyNJGSZNWFFXTWTN-HRBOMXKZSA-N
MW689.74 g/mol
LogP2.37
Rot. Bonds10

About 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea

1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (PubChem CID 67541673) has the molecular formula C34H35N13O4 and a molecular weight of 689.74 g/mol. Its IUPAC name is 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
PubChem CID67541673
Molecular FormulaC34H35N13O4
Molecular Weight689.74 g/mol
Exact Mass689.29
IUPAC Name1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
SMILESO=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nn[nH]n5)[C@@H](O)[C@@H]4O)c3n2)C1
InChIInChI=1S/C34H35N13O4/c48-26-27(49)32(51-28(26)30-42-44-45-43-30)47-19-37-25-29(36-17-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)40-33(41-31(25)47)46-15-13-23(18-46)39-34(50)38-22-12-7-14-35-16-22/h1-12,14,16,19,23-24,26-28,32,48-49H,13,15,17-18H2,(H,36,40,41)(H2,38,39,50)(H,42,43,44,45)/t23-,26+,27+,28+,32-/m1/s1
InChIKeyNJGSZNWFFXTWTN-HRBOMXKZSA-N
XLogP2.37
TPSA217.04 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500689.74
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630687
1-[(3R)-1-[9-[(1R,2S,3R,4S)-4-(2,5-dioxoimidazolidin-1-yl)-2,3-dihydroxycyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
CID 23655015
1-[1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea;hydrochloride
CID 66630362
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(3-methyl-2,5-dioxoimidazolidin-1-yl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 67543772
1-[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-sulfamoylphenyl)urea
CID 67542601
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-sulfamoylphenyl)urea
CID 24946208
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916507
(2R)-N-[(2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-phenylmethoxypropanamide
CID 66645609
3-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]-N-pyridin-3-ylpyrrolidine-1-carboxamide
CID 24863989
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3S)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
CID 11848897
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 25027673
(2S,3S,4R,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide;hydrochloride
CID 68964061

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The IUPAC name of 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea (CID 67541673) is 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea.
What is the SMILES notation for 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The canonical SMILES for 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is O=C(Nc1cccnc1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn([C@@H]4O[C@H](c5nn[nH]n5)[C@@H](O)[C@@H]4O)c3n2)C1.
What is the InChIKey of 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
The InChIKey is NJGSZNWFFXTWTN-HRBOMXKZSA-N. The full InChI is InChI=1S/C34H35N13O4/c48-26-27(49)32(51-28(26)30-42-44-45-43-30)47-19-37-25-29(36-17-24(20-8-3-1-4-9-20)21-10-5-2-6-11-21)40-33(41-31(25)47)46-15-13-23(18-46)39-34(50)38-22-12-7-14-35-16-22/h1-12,14,16,19,23-24,26-28,32,48-49H,13,15,17-18H2,(H,36,40,41)(H2,38,39,50)(H,42,43,44,45)/t23-,26+,27+,28+,32-/m1/s1.
What are the key properties of 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea?
1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea has a molecular weight of 689.74 g/mol, XLogP of 2.37, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(2H-tetrazol-5-yl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea is sourced from PubChem (CID 67541673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).