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

C41H47ClN14O3 — CID 66735985

IUPAC1-[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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6nc7ccccc7[nH]6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C41H46N14O3.ClH/c1-2-33-50-52-55(51-33)32-21-31(36(56)37(32)57)54-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-40(49-39(35)54)53-20-18-27(23-53)45-41(58)42-19-17-34-46-29-15-9-10-16-30(29)47-34;/h3-16,24,27-28,31-32,36-37,56-57H,2,17-23H2,1H3,(H,46,47)(H2,42,45,58)(H,43,48,49);1H/t27-,31-,32+,36+,37-;/m1./s1
InChIKeyJCZNAHGSGDIERK-IEFMOPQLSA-N
MW819.38 g/mol
LogP3.95
Rot. Bonds13

About 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

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 (PubChem CID 66735985) has the molecular formula C41H47ClN14O3 and a molecular weight of 819.38 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID66735985
Molecular FormulaC41H47ClN14O3
Molecular Weight819.38 g/mol
Exact Mass818.36
IUPAC Name1-[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
SMILESCCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6nc7ccccc7[nH]6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl
InChIInChI=1S/C41H46N14O3.ClH/c1-2-33-50-52-55(51-33)32-21-31(36(56)37(32)57)54-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-40(49-39(35)54)53-20-18-27(23-53)45-41(58)42-19-17-34-46-29-15-9-10-16-30(29)47-34;/h3-16,24,27-28,31-32,36-37,56-57H,2,17-23H2,1H3,(H,46,47)(H2,42,45,58)(H,43,48,49);1H/t27-,31-,32+,36+,37-;/m1./s1
InChIKeyJCZNAHGSGDIERK-IEFMOPQLSA-N
XLogP3.95
TPSA212.74 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500819.38
LogP ≤ 53.95
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)NCCc6nc7ccccc7[nH]6)C5)nc43)[C@H](O)[C@@H]2O)n1.Cl.
What is the InChIKey of 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?
The InChIKey is JCZNAHGSGDIERK-IEFMOPQLSA-N. The full InChI is InChI=1S/C41H46N14O3.ClH/c1-2-33-50-52-55(51-33)32-21-31(36(56)37(32)57)54-24-44-35-38(43-22-28(25-11-5-3-6-12-25)26-13-7-4-8-14-26)48-40(49-39(35)54)53-20-18-27(23-53)45-41(58)42-19-17-34-46-29-15-9-10-16-30(29)47-34;/h3-16,24,27-28,31-32,36-37,56-57H,2,17-23H2,1H3,(H,46,47)(H2,42,45,58)(H,43,48,49);1H/t27-,31-,32+,36+,37-;/m1./s1.
What are the key properties of 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?
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 has a molecular weight of 819.38 g/mol, XLogP of 3.95, 13 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 66735985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).