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

C42H46ClN13O3 — CID 66736668

IUPAC1-[(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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccnc7ccccc67)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C42H45N13O3.ClH/c1-2-35-50-52-55(51-35)34-21-33(37(56)38(34)57)54-25-46-36-39(44-23-31(26-11-5-3-6-12-26)27-13-7-4-8-14-27)48-41(49-40(36)54)53-20-18-29(24-53)47-42(58)45-22-28-17-19-43-32-16-10-9-15-30(28)32;/h3-17,19,25,29,31,33-34,37-38,56-57H,2,18,20-24H2,1H3,(H,44,48,49)(H2,45,47,58);1H/t29-,33-,34+,37+,38-;/m1./s1
InChIKeyWAMBDZVJPMAWOA-CKJRUHKXSA-N
MW816.37 g/mol
LogP4.58
Rot. Bonds12

About 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

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 (PubChem CID 66736668) has the molecular formula C42H46ClN13O3 and a molecular weight of 816.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[(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
PubChem CID66736668
Molecular FormulaC42H46ClN13O3
Molecular Weight816.37 g/mol
Exact Mass815.35
IUPAC Name1-[(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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccnc7ccccc67)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C42H45N13O3.ClH/c1-2-35-50-52-55(51-35)34-21-33(37(56)38(34)57)54-25-46-36-39(44-23-31(26-11-5-3-6-12-26)27-13-7-4-8-14-27)48-41(49-40(36)54)53-20-18-29(24-53)47-42(58)45-22-28-17-19-43-32-16-10-9-15-30(28)32;/h3-17,19,25,29,31,33-34,37-38,56-57H,2,18,20-24H2,1H3,(H,44,48,49)(H2,45,47,58);1H/t29-,33-,34+,37+,38-;/m1./s1
InChIKeyWAMBDZVJPMAWOA-CKJRUHKXSA-N
XLogP4.58
TPSA196.95 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds12
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.37
LogP ≤ 54.58
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Related Compounds

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-[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
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-[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
4-[2-[[(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]ethyl]benzoic acid;hydrochloride
CID 66736716
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-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
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
(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-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(pyridin-4-ylmethyl)urea
CID 11621841
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCc6ccnc7ccccc67)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl.
What is the InChIKey of 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?
The InChIKey is WAMBDZVJPMAWOA-CKJRUHKXSA-N. The full InChI is InChI=1S/C42H45N13O3.ClH/c1-2-35-50-52-55(51-35)34-21-33(37(56)38(34)57)54-25-46-36-39(44-23-31(26-11-5-3-6-12-26)27-13-7-4-8-14-27)48-41(49-40(36)54)53-20-18-29(24-53)47-42(58)45-22-28-17-19-43-32-16-10-9-15-30(28)32;/h3-17,19,25,29,31,33-34,37-38,56-57H,2,18,20-24H2,1H3,(H,44,48,49)(H2,45,47,58);1H/t29-,33-,34+,37+,38-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 816.37 g/mol, XLogP of 4.58, 12 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66736668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).