1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea

C37H41N13O5 — CID 66735997

IUPAC1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C37H41N13O5/c1-2-30-45-47-50(46-30)29-17-28(32(53)33(29)54)49-20-40-31-34(39-18-27(21-3-7-25(51)8-4-21)22-5-9-26(52)10-6-22)43-36(44-35(31)49)48-16-13-24(19-48)42-37(55)41-23-11-14-38-15-12-23/h3-12,14-15,20,24,27-29,32-33,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,38,41,42,55)/t24-,28-,29+,32+,33-/m1/s1
InChIKeyXPIGHKAEDWJDPK-ROFRAUCQSA-N
MW747.82 g/mol
LogP2.73
Rot. Bonds11

About 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea

1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea (PubChem CID 66735997) has the molecular formula C37H41N13O5 and a molecular weight of 747.82 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea.

Molecular Properties

Compound Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
PubChem CID66735997
Molecular FormulaC37H41N13O5
Molecular Weight747.82 g/mol
Exact Mass747.34
IUPAC Name1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C37H41N13O5/c1-2-30-45-47-50(46-30)29-17-28(32(53)33(29)54)49-20-40-31-34(39-18-27(21-3-7-25(51)8-4-21)22-5-9-26(52)10-6-22)43-36(44-35(31)49)48-16-13-24(19-48)42-37(55)41-23-11-14-38-15-12-23/h3-12,14-15,20,24,27-29,32-33,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,38,41,42,55)/t24-,28-,29+,32+,33-/m1/s1
InChIKeyXPIGHKAEDWJDPK-ROFRAUCQSA-N
XLogP2.73
TPSA237.41 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.82
LogP ≤ 52.73
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Analyze 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea with MolForge

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Related Compounds

(2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(1-ethyl-1H-imidazol-4-yl)ethylamino)-9H-purin-9-yl)-5-(4-ethyl-1H-pyrazol-1-yl)tetrahydrofuran-3,4-diol
CID 46230244
(2R,3R,4S,5S)-2-(6-(2,2-diphenylethylamino)-2-(2-(1-isopropyl-1H-imidazol-4-yl)ethylamino)-9H-purin-9-yl)-5-(5-methyl-1H-tetrazol-1-yl)tetrahydrofuran-3,4-diol
CID 46230245
US11059818, Example 43
CID 130431121
US11059818, Example 42
CID 130431161
US11059818, Example 54
CID 130431194
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
CID 25027390
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 66630364
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66630366
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(4-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66630377
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3-hydroxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66630973
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
CID 66631367
[2-[[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-2-oxoethyl] 2,2,2-trifluoroacetate
CID 66631368

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?
The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea (CID 66735997) is 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea.
What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?
The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)Nc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?
The InChIKey is XPIGHKAEDWJDPK-ROFRAUCQSA-N. The full InChI is InChI=1S/C37H41N13O5/c1-2-30-45-47-50(46-30)29-17-28(32(53)33(29)54)49-20-40-31-34(39-18-27(21-3-7-25(51)8-4-21)22-5-9-26(52)10-6-22)43-36(44-35(31)49)48-16-13-24(19-48)42-37(55)41-23-11-14-38-15-12-23/h3-12,14-15,20,24,27-29,32-33,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,38,41,42,55)/t24-,28-,29+,32+,33-/m1/s1.
What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea?
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea has a molecular weight of 747.82 g/mol, XLogP of 2.73, 11 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea is sourced from PubChem (CID 66735997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).