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-(5-methyl-1,2-oxazol-3-yl)urea

C36H41N13O4 — CID 66735783

IUPAC1-[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-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cc(C)on6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C36H41N13O4/c1-3-28-43-46-49(44-28)27-17-26(31(50)32(27)51)48-20-38-30-33(37-18-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23)41-35(42-34(30)48)47-15-14-24(19-47)39-36(52)40-29-16-21(2)53-45-29/h4-13,16,20,24-27,31-32,50-51H,3,14-15,17-19H2,1-2H3,(H,37,41,42)(H2,39,40,45,52)/t24?,26-,27+,31+,32-/m1/s1
InChIKeyXOXQSLRGDGGVGP-IZPVWIEYSA-N
MW719.81 g/mol
LogP3.22
Rot. Bonds11

About 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-(5-methyl-1,2-oxazol-3-yl)urea

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-(5-methyl-1,2-oxazol-3-yl)urea (PubChem CID 66735783) has the molecular formula C36H41N13O4 and a molecular weight of 719.81 g/mol. Its IUPAC name is 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-(5-methyl-1,2-oxazol-3-yl)urea.

Molecular Properties

Compound Name1-[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-(5-methyl-1,2-oxazol-3-yl)urea
PubChem CID66735783
Molecular FormulaC36H41N13O4
Molecular Weight719.81 g/mol
Exact Mass719.34
IUPAC Name1-[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-(5-methyl-1,2-oxazol-3-yl)urea
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cc(C)on6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C36H41N13O4/c1-3-28-43-46-49(44-28)27-17-26(31(50)32(27)51)48-20-38-30-33(37-18-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23)41-35(42-34(30)48)47-15-14-24(19-47)39-36(52)40-29-16-21(2)53-45-29/h4-13,16,20,24-27,31-32,50-51H,3,14-15,17-19H2,1-2H3,(H,37,41,42)(H2,39,40,45,52)/t24?,26-,27+,31+,32-/m1/s1
InChIKeyXOXQSLRGDGGVGP-IZPVWIEYSA-N
XLogP3.22
TPSA210.09 Ų
H-Bond Donors5
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.81
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1015

Analyze 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-(5-methyl-1,2-oxazol-3-yl)urea with MolForge

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Related Compounds

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
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
4-[[[(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]carbamoylamino]methyl]benzoic acid
CID 66736675
methyl 4-[[[1-[6-(2,2-diphenylethylamino)-9-[(1R,3R)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]carbamoylamino]methyl]benzoate
CID 90932130
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-(quinolin-4-ylmethyl)urea;hydrochloride
CID 66736668
(1R,2S,3R,5S)-3-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
CID 66736654
1-[2-(1H-benzimidazol-2-yl)ethyl]-3-[(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]urea;hydrochloride
CID 66735985
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-[(1-methylimidazol-4-yl)methyl]urea
CID 66736733
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,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
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
(1R,2S,3R,5S)-3-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-5-(5-ethyltetrazol-2-yl)cyclopentane-1,2-diol
CID 66735747

Frequently Asked Questions

What is the IUPAC name of 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-(5-methyl-1,2-oxazol-3-yl)urea?
The IUPAC name of 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-(5-methyl-1,2-oxazol-3-yl)urea (CID 66735783) is 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-(5-methyl-1,2-oxazol-3-yl)urea.
What is the SMILES notation for 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-(5-methyl-1,2-oxazol-3-yl)urea?
The canonical SMILES for 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-(5-methyl-1,2-oxazol-3-yl)urea is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cc(C)on6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 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-(5-methyl-1,2-oxazol-3-yl)urea?
The InChIKey is XOXQSLRGDGGVGP-IZPVWIEYSA-N. The full InChI is InChI=1S/C36H41N13O4/c1-3-28-43-46-49(44-28)27-17-26(31(50)32(27)51)48-20-38-30-33(37-18-25(22-10-6-4-7-11-22)23-12-8-5-9-13-23)41-35(42-34(30)48)47-15-14-24(19-47)39-36(52)40-29-16-21(2)53-45-29/h4-13,16,20,24-27,31-32,50-51H,3,14-15,17-19H2,1-2H3,(H,37,41,42)(H2,39,40,45,52)/t24?,26-,27+,31+,32-/m1/s1.
What are the key properties of 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-(5-methyl-1,2-oxazol-3-yl)urea?
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-(5-methyl-1,2-oxazol-3-yl)urea has a molecular weight of 719.81 g/mol, XLogP of 3.22, 11 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(5-methyl-1,2-oxazol-3-yl)urea is sourced from PubChem (CID 66735783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).