(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

C37H44F3N9O5 — CID 66735860

IUPAC(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C35H43N9O3.C2HF3O2/c45-22-24-19-39-44(21-24)29-18-28(31(46)32(29)47)43-23-38-30-33(40-35(41-34(30)43)36-14-17-42-15-8-3-9-16-42)37-20-27(25-10-4-1-5-11-25)26-12-6-2-7-13-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,19,21,23,27-29,31-32,45-47H,3,8-9,14-18,20,22H2,(H2,36,37,40,41);(H,6,7)/t28-,29+,31+,32-;/m1./s1
InChIKeyJVVIOKCGRKSXOJ-WJNZCMNDSA-N
MW751.81 g/mol
LogP4.20
Rot. Bonds12

About (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid

(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (PubChem CID 66735860) has the molecular formula C37H44F3N9O5 and a molecular weight of 751.81 g/mol. Its IUPAC name is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
PubChem CID66735860
Molecular FormulaC37H44F3N9O5
Molecular Weight751.81 g/mol
Exact Mass751.34
IUPAC Name(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.OCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)c1
InChIInChI=1S/C35H43N9O3.C2HF3O2/c45-22-24-19-39-44(21-24)29-18-28(31(46)32(29)47)43-23-38-30-33(40-35(41-34(30)43)36-14-17-42-15-8-3-9-16-42)37-20-27(25-10-4-1-5-11-25)26-12-6-2-7-13-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,19,21,23,27-29,31-32,45-47H,3,8-9,14-18,20,22H2,(H2,36,37,40,41);(H,6,7)/t28-,29+,31+,32-;/m1./s1
InChIKeyJVVIOKCGRKSXOJ-WJNZCMNDSA-N
XLogP4.20
TPSA186.71 Ų
H-Bond Donors6
H-Bond Acceptors13
Rotatable Bonds12
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.81
LogP ≤ 54.20
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1013

Analyze (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-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-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid (CID 66735860) is (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-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-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.OCc1cnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(NCCN5CCCCC5)nc43)[C@H](O)[C@@H]2O)c1.
What is the InChIKey of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
The InChIKey is JVVIOKCGRKSXOJ-WJNZCMNDSA-N. The full InChI is InChI=1S/C35H43N9O3.C2HF3O2/c45-22-24-19-39-44(21-24)29-18-28(31(46)32(29)47)43-23-38-30-33(40-35(41-34(30)43)36-14-17-42-15-8-3-9-16-42)37-20-27(25-10-4-1-5-11-25)26-12-6-2-7-13-26;3-2(4,5)1(6)7/h1-2,4-7,10-13,19,21,23,27-29,31-32,45-47H,3,8-9,14-18,20,22H2,(H2,36,37,40,41);(H,6,7)/t28-,29+,31+,32-;/m1./s1.
What are the key properties of (1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid?
(1R,2S,3R,5S)-3-[6-(2,2-diphenylethylamino)-2-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid has a molecular weight of 751.81 g/mol, XLogP of 4.20, 12 rotatable bonds, 6 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-(2-piperidin-1-ylethylamino)purin-9-yl]-5-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentane-1,2-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66735860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).