(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C38H41F3N12O5 — CID 25029658

IUPAC(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N12O3.C2HF3O2/c1-3-48-44-33(43-45-48)31-29(49)30(50)35(51-31)47-21-39-28-32(38-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)41-36(42-34(28)47)46-17-16-25(20-46)40-27-15-14-22(2)18-37-27;3-2(4,5)1(6)7/h4-15,18,21,25-26,29-31,35,49-50H,3,16-17,19-20H2,1-2H3,(H,37,40)(H,38,41,42);(H,6,7)/t25-,29+,30-,31+,35-;/m1./s1
InChIKeyKPLNKZFWVZXXGC-NFTQYRDJSA-N
MW802.82 g/mol
LogP4.10
Rot. Bonds11

About (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 25029658) has the molecular formula C38H41F3N12O5 and a molecular weight of 802.82 g/mol. Its IUPAC name is (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID25029658
Molecular FormulaC38H41F3N12O5
Molecular Weight802.82 g/mol
Exact Mass802.33
IUPAC Name(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N12O3.C2HF3O2/c1-3-48-44-33(43-45-48)31-29(49)30(50)35(51-31)47-21-39-28-32(38-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)41-36(42-34(28)47)46-17-16-25(20-46)40-27-15-14-22(2)18-37-27;3-2(4,5)1(6)7/h4-15,18,21,25-26,29-31,35,49-50H,3,16-17,19-20H2,1-2H3,(H,37,40)(H,38,41,42);(H,6,7)/t25-,29+,30-,31+,35-;/m1./s1
InChIKeyKPLNKZFWVZXXGC-NFTQYRDJSA-N
XLogP4.10
TPSA214.38 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.82
LogP ≤ 54.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Analyze (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 25029658) is (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](Nc6ccc(C)cn6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is KPLNKZFWVZXXGC-NFTQYRDJSA-N. The full InChI is InChI=1S/C36H40N12O3.C2HF3O2/c1-3-48-44-33(43-45-48)31-29(49)30(50)35(51-31)47-21-39-28-32(38-19-26(23-10-6-4-7-11-23)24-12-8-5-9-13-24)41-36(42-34(28)47)46-17-16-25(20-46)40-27-15-14-22(2)18-37-27;3-2(4,5)1(6)7/h4-15,18,21,25-26,29-31,35,49-50H,3,16-17,19-20H2,1-2H3,(H,37,40)(H,38,41,42);(H,6,7)/t25-,29+,30-,31+,35-;/m1./s1.
What are the key properties of (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 802.82 g/mol, XLogP of 4.10, 11 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,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)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25029658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).