1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea

C34H40N10O5 — CID 68831396

IUPAC1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1
InChIInChI=1S/C34H40N10O5/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47)/t22-,23?,27-,28+,29-,32-/m1/s1
InChIKeyCZCIVCFHSGGNMF-QLFLFSTLSA-N
MW668.76 g/mol
LogP2.37
Rot. Bonds9

About 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea

1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea (PubChem CID 68831396) has the molecular formula C34H40N10O5 and a molecular weight of 668.76 g/mol. Its IUPAC name is 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea.

Molecular Properties

Compound Name1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea
PubChem CID68831396
Molecular FormulaC34H40N10O5
Molecular Weight668.76 g/mol
Exact Mass668.32
IUPAC Name1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea
SMILESCCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1
InChIInChI=1S/C34H40N10O5/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47)/t22-,23?,27-,28+,29-,32-/m1/s1
InChIKeyCZCIVCFHSGGNMF-QLFLFSTLSA-N
XLogP2.37
TPSA187.75 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500668.76
LogP ≤ 52.37
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea with MolForge

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Related Compounds

1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 68831395
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
CID 25028277
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 68967271
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 24946905
[[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(pentan-3-ylamino)purin-2-yl]pyrrolidin-3-yl]-(pyrrolidin-3-ylcarbamoyl)amino] 2,2,2-trifluoroacetate
CID 87592373
(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
1-[1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 69116415
1-[(3R)-1-[9-[(2R,3S,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 67541622
(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
[(1S,2R,3S,5R)-2-hydroxy-5-[6-(naphthalen-1-ylmethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019364
1-[(3S)-1-[9-[(2R,3R,4S,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3-hydroxy-4-methyloxolan-2-yl]-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 70645407

Frequently Asked Questions

What is the IUPAC name of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea?
The IUPAC name of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea (CID 68831396) is 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea.
What is the SMILES notation for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea?
The canonical SMILES for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea is CCc1cc([C@H]2O[C@@H](n3cnc4c(NCc5cccc6ccccc56)nc(N5CCC(NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@@H](O)[C@H]2O)on1.
What is the InChIKey of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea?
The InChIKey is CZCIVCFHSGGNMF-QLFLFSTLSA-N. The full InChI is InChI=1S/C34H40N10O5/c1-2-21-14-25(49-42-21)29-27(45)28(46)32(48-29)44-18-37-26-30(36-15-20-8-5-7-19-6-3-4-9-24(19)20)40-33(41-31(26)44)43-13-11-23(17-43)39-34(47)38-22-10-12-35-16-22/h3-9,14,18,22-23,27-29,32,35,45-46H,2,10-13,15-17H2,1H3,(H,36,40,41)(H2,38,39,47)/t22-,23?,27-,28+,29-,32-/m1/s1.
What are the key properties of 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea?
1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea has a molecular weight of 668.76 g/mol, XLogP of 2.37, 9 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[9-[(2R,3S,4R,5S)-5-(3-ethyl-1,2-oxazol-5-yl)-3,4-dihydroxyoxolan-2-yl]-6-(naphthalen-1-ylmethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea is sourced from PubChem (CID 68831396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).