[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

C38H39F3N12O4 — CID 68833821

IUPAC[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1
InChIInChI=1S/C38H39F3N12O4/c1-3-53-49-33(48-50-53)30-29(54)31(57-36(55)38(39,40)41)35(56-30)52-21-44-28-32(43-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)46-37(47-34(28)52)51-17-16-25(20-51)45-27-15-14-22(2)18-42-27/h4-15,18,21,25-26,29-31,35,54H,3,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46,47)/t25-,29-,30+,31-,35-/m1/s1
InChIKeyHNHMLEDAKFFRMC-VUAZGGOGSA-N
MW784.80 g/mol
LogP4.58
Rot. Bonds12

About [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate

[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (PubChem CID 68833821) has the molecular formula C38H39F3N12O4 and a molecular weight of 784.80 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
PubChem CID68833821
Molecular FormulaC38H39F3N12O4
Molecular Weight784.80 g/mol
Exact Mass784.32
IUPAC Name[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1
InChIInChI=1S/C38H39F3N12O4/c1-3-53-49-33(48-50-53)30-29(54)31(57-36(55)38(39,40)41)35(56-30)52-21-44-28-32(43-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)46-37(47-34(28)52)51-17-16-25(20-51)45-27-15-14-22(2)18-42-27/h4-15,18,21,25-26,29-31,35,54H,3,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46,47)/t25-,29-,30+,31-,35-/m1/s1
InChIKeyHNHMLEDAKFFRMC-VUAZGGOGSA-N
XLogP4.58
TPSA183.15 Ų
H-Bond Donors3
H-Bond Acceptors16
Rotatable Bonds12
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.80
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1016

Analyze [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2R,3S,4R,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 67544014
[(2R,3S,4R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate
CID 68965290
3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 86623496
3-[[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3S,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]amino]-4-methoxycyclobut-3-ene-1,2-dione
CID 87592969
N-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide;2,2,2-trifluoroacetic acid
CID 68962768
(2R,3R,4S,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 11848943
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[3-(4-methoxyphenyl)pyrrolidin-1-yl]purin-9-yl]-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] 2,2,2-trifluoroacetate
CID 68961414
1-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 24946208
1-[1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
CID 67542601
1-[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-[(3-hydroxyphenyl)methyl]urea
CID 67542155
N-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]pyridine-4-carboxamide
CID 69242503
(2R,3R,4S,5R)-2-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
CID 25027849

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate (CID 68833821) is [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](OC(=O)C(F)(F)F)[C@@H]2O)n1.
What is the InChIKey of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is HNHMLEDAKFFRMC-VUAZGGOGSA-N. The full InChI is InChI=1S/C38H39F3N12O4/c1-3-53-49-33(48-50-53)30-29(54)31(57-36(55)38(39,40)41)35(56-30)52-21-44-28-32(43-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)46-37(47-34(28)52)51-17-16-25(20-51)45-27-15-14-22(2)18-42-27/h4-15,18,21,25-26,29-31,35,54H,3,16-17,19-20H2,1-2H3,(H,42,45)(H,43,46,47)/t25-,29-,30+,31-,35-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate?
[(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 784.80 g/mol, XLogP of 4.58, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-2-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(5-methyl-2-pyridinyl)amino]pyrrolidin-1-yl]purin-9-yl]-5-(2-ethyltetrazol-5-yl)-4-hydroxyoxolan-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68833821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).