(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

C38H45F3N10O4 — CID 66736739

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N6CCCC6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N10O2.C2HF3O2/c1-2-26-20-39-46(42-26)30-19-29(32(47)33(30)48)45-23-38-31-34(37-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)40-36(41-35(31)45)44-18-15-27(22-44)43-16-9-10-17-43;3-2(4,5)1(6)7/h3-8,11-14,20,23,27-30,32-33,47-48H,2,9-10,15-19,21-22H2,1H3,(H,37,40,41);(H,6,7)/t27-,29-,30+,32+,33-;/m1./s1
InChIKeyNSXIMJXLSIQRMB-ZLVGLLAJSA-N
MW762.84 g/mol
LogP4.44
Rot. Bonds10

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 66736739) has the molecular formula C38H45F3N10O4 and a molecular weight of 762.84 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID66736739
Molecular FormulaC38H45F3N10O4
Molecular Weight762.84 g/mol
Exact Mass762.36
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N6CCCC6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H44N10O2.C2HF3O2/c1-2-26-20-39-46(42-26)30-19-29(32(47)33(30)48)45-23-38-31-34(37-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)40-36(41-35(31)45)44-18-15-27(22-44)43-16-9-10-17-43;3-2(4,5)1(6)7/h3-8,11-14,20,23,27-30,32-33,47-48H,2,9-10,15-19,21-22H2,1H3,(H,37,40,41);(H,6,7)/t27-,29-,30+,32+,33-;/m1./s1
InChIKeyNSXIMJXLSIQRMB-ZLVGLLAJSA-N
XLogP4.44
TPSA170.58 Ų
H-Bond Donors4
H-Bond Acceptors13
Rotatable Bonds10
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.84
LogP ≤ 54.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1013

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (CID 66736739) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is CCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](N6CCCC6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is NSXIMJXLSIQRMB-ZLVGLLAJSA-N. The full InChI is InChI=1S/C36H44N10O2.C2HF3O2/c1-2-26-20-39-46(42-26)30-19-29(32(47)33(30)48)45-23-38-31-34(37-21-28(24-11-5-3-6-12-24)25-13-7-4-8-14-25)40-36(41-35(31)45)44-18-15-27(22-44)43-16-9-10-17-43;3-2(4,5)1(6)7/h3-8,11-14,20,23,27-30,32-33,47-48H,2,9-10,15-19,21-22H2,1H3,(H,37,40,41);(H,6,7)/t27-,29-,30+,32+,33-;/m1./s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 762.84 g/mol, XLogP of 4.44, 10 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66736739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).