1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

C39H43N11O8S — CID 67541771

IUPAC1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6cc(CO)cn6)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C39H43N11O8S/c40-59(57,58)29-3-1-2-25(14-29)44-39(56)45-26-12-13-48(19-26)38-46-36(41-17-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)33-37(47-38)49(21-42-33)31-15-32(35(55)34(31)54)50-18-22(20-51)16-43-50/h1-11,14,16,18,21,26,30-32,34-35,51-55H,12-13,15,17,19-20H2,(H2,40,57,58)(H,41,46,47)(H2,44,45,56)/t26?,31-,32+,34+,35-/m1/s1
InChIKeyAMFMTSZEFRYNMG-YPWJQNHXSA-N
MW825.91 g/mol
LogP2.13
Rot. Bonds12

About 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (PubChem CID 67541771) has the molecular formula C39H43N11O8S and a molecular weight of 825.91 g/mol. Its IUPAC name is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

Compound Name1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
PubChem CID67541771
Molecular FormulaC39H43N11O8S
Molecular Weight825.91 g/mol
Exact Mass825.30
IUPAC Name1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
SMILESNS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6cc(CO)cn6)[C@@H](O)[C@H]5O)c4n3)C2)c1
InChIInChI=1S/C39H43N11O8S/c40-59(57,58)29-3-1-2-25(14-29)44-39(56)45-26-12-13-48(19-26)38-46-36(41-17-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)33-37(47-38)49(21-42-33)31-15-32(35(55)34(31)54)50-18-22(20-51)16-43-50/h1-11,14,16,18,21,26,30-32,34-35,51-55H,12-13,15,17,19-20H2,(H2,40,57,58)(H,41,46,47)(H2,44,45,56)/t26?,31-,32+,34+,35-/m1/s1
InChIKeyAMFMTSZEFRYNMG-YPWJQNHXSA-N
XLogP2.13
TPSA279.13 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500825.91
LogP ≤ 52.13
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Analyze 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea with MolForge

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Related Compounds

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-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[3-[(3-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;hydrochloride
CID 66630103
1-[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-(3-sulfamoylphenyl)urea
CID 67541710
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-[(3-sulfamoylphenyl)methylcarbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-3-hydroxypropanamide
CID 66630900
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-2-oxo-1H-imidazol-3-yl)cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 91379518
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3-hydroxyphenyl)methyl]urea
CID 67542068
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11629109
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-[3-[(4-sulfamoylphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66631208
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-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(4-hydroxy-5-methyl-2-oxo-1H-imidazol-3-yl)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-(4-sulfamoylphenyl)urea
CID 91421617

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-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?
The IUPAC name of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (CID 67541771) is 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.
What is the SMILES notation for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?
The canonical SMILES for 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is NS(=O)(=O)c1cccc(NC(=O)NC2CCN(c3nc(NCC(c4ccc(O)cc4)c4ccc(O)cc4)c4ncn([C@@H]5C[C@H](n6cc(CO)cn6)[C@@H](O)[C@H]5O)c4n3)C2)c1.
What is the InChIKey of 1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?
The InChIKey is AMFMTSZEFRYNMG-YPWJQNHXSA-N. The full InChI is InChI=1S/C39H43N11O8S/c40-59(57,58)29-3-1-2-25(14-29)44-39(56)45-26-12-13-48(19-26)38-46-36(41-17-30(23-4-8-27(52)9-5-23)24-6-10-28(53)11-7-24)33-37(47-38)49(21-42-33)31-15-32(35(55)34(31)54)50-18-22(20-51)16-43-50/h1-11,14,16,18,21,26,30-32,34-35,51-55H,12-13,15,17,19-20H2,(H2,40,57,58)(H,41,46,47)(H2,44,45,56)/t26?,31-,32+,34+,35-/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-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?
1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 825.91 g/mol, XLogP of 2.13, 12 rotatable bonds, 9 hydrogen bond donors, and 16 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-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 67541771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).