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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid

C38H40F3N13O6 — CID 25030378

IUPAC1-[(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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H39N13O4.C2HF3O2/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52);(H,6,7)/t25-,28+,29-,30+,34-;/m1./s1
InChIKeyGSGQKPROFHEXNC-LZTOWFLWSA-N
MW831.82 g/mol
LogP3.50
Rot. Bonds11

About 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid

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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid (PubChem CID 25030378) has the molecular formula C38H40F3N13O6 and a molecular weight of 831.82 g/mol. Its IUPAC name is 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
PubChem CID25030378
Molecular FormulaC38H40F3N13O6
Molecular Weight831.82 g/mol
Exact Mass831.32
IUPAC Name1-[(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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C36H39N13O4.C2HF3O2/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52);(H,6,7)/t25-,28+,29-,30+,34-;/m1./s1
InChIKeyGSGQKPROFHEXNC-LZTOWFLWSA-N
XLogP3.50
TPSA243.48 Ų
H-Bond Donors6
H-Bond Acceptors16
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500831.82
LogP ≤ 53.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1016

Analyze 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?
The IUPAC name of 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid (CID 25030378) is 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](NC(=O)Nc6cccnc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?
The InChIKey is GSGQKPROFHEXNC-LZTOWFLWSA-N. The full InChI is InChI=1S/C36H39N13O4.C2HF3O2/c1-2-49-45-32(44-46-49)30-28(50)29(51)34(53-30)48-21-39-27-31(38-19-26(22-10-5-3-6-11-22)23-12-7-4-8-13-23)42-35(43-33(27)48)47-17-15-25(20-47)41-36(52)40-24-14-9-16-37-18-24;3-2(4,5)1(6)7/h3-14,16,18,21,25-26,28-30,34,50-51H,2,15,17,19-20H2,1H3,(H,38,42,43)(H2,40,41,52);(H,6,7)/t25-,28+,29-,30+,34-;/m1./s1.
What are the key properties of 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid?
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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid has a molecular weight of 831.82 g/mol, XLogP of 3.50, 11 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 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-pyridin-3-ylurea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).