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

C38H41N11O7 — CID 67543772

IUPAC1-[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
SMILESCN1CC(=O)N([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C38H41N11O7/c1-46-19-30(52)49(38(46)56)29-15-28(32(53)33(29)54)48-20-41-31-34(40-17-27(21-4-8-25(50)9-5-21)22-6-10-26(51)11-7-22)44-36(45-35(31)48)47-14-12-24(18-47)43-37(55)42-23-3-2-13-39-16-23/h2-11,13,16,20,24,27-29,32-33,50-51,53-54H,12,14-15,17-19H2,1H3,(H,40,44,45)(H2,42,43,55)/t24?,28-,29+,32+,33-/m1/s1
InChIKeyYCFRDNQSWXVCMJ-RYBOMJDYSA-N
MW763.82 g/mol
LogP2.21
Rot. Bonds10

About 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

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 (PubChem CID 67543772) has the molecular formula C38H41N11O7 and a molecular weight of 763.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67543772
Molecular FormulaC38H41N11O7
Molecular Weight763.82 g/mol
Exact Mass763.32
IUPAC Name1-[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
SMILESCN1CC(=O)N([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)C1=O
InChIInChI=1S/C38H41N11O7/c1-46-19-30(52)49(38(46)56)29-15-28(32(53)33(29)54)48-20-41-31-34(40-17-27(21-4-8-25(50)9-5-21)22-6-10-26(51)11-7-22)44-36(45-35(31)48)47-14-12-24(18-47)43-37(55)42-23-3-2-13-39-16-23/h2-11,13,16,20,24,27-29,32-33,50-51,53-54H,12,14-15,17-19H2,1H3,(H,40,44,45)(H2,42,43,55)/t24?,28-,29+,32+,33-/m1/s1
InChIKeyYCFRDNQSWXVCMJ-RYBOMJDYSA-N
XLogP2.21
TPSA234.43 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500763.82
LogP ≤ 52.21
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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
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
(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
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
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-3-ylmethyl)urea;hydrochloride
CID 69019138
N-[(1S,2R,3S)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-4-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771618
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)-2,5-dioxoimidazolidin-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 59497034
N-[(1R,2R,3S,4S)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;methane
CID 158361282
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea;hydrochloride
CID 66736082

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN1CC(=O)N([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CCC(NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)C1=O.
What is the InChIKey of 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?
The InChIKey is YCFRDNQSWXVCMJ-RYBOMJDYSA-N. The full InChI is InChI=1S/C38H41N11O7/c1-46-19-30(52)49(38(46)56)29-15-28(32(53)33(29)54)48-20-41-31-34(40-17-27(21-4-8-25(50)9-5-21)22-6-10-26(51)11-7-22)44-36(45-35(31)48)47-14-12-24(18-47)43-37(55)42-23-3-2-13-39-16-23/h2-11,13,16,20,24,27-29,32-33,50-51,53-54H,12,14-15,17-19H2,1H3,(H,40,44,45)(H2,42,43,55)/t24?,28-,29+,32+,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 763.82 g/mol, XLogP of 2.21, 10 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67543772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).