1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid

C39H42F3N13O8 — CID 25027390

IUPAC1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41N13O6.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(53)30(54)35(56-31)49-20-41-28-32(39-18-27(22-3-7-25(51)8-4-22)23-5-9-26(52)10-6-23)43-36(44-34(28)49)48-16-13-24(19-48)42-37(55)40-17-21-11-14-38-15-12-21;3-2(4,5)1(6)7/h3-12,14-15,20,24,27,29-31,35,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,40,42,55);(H,6,7)/t24-,29+,30-,31+,35-;/m1./s1
InChIKeyKIVKMTBYYUBMHH-VNAZHQKPSA-N
MW877.84 g/mol
LogP2.59
Rot. Bonds12

About 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid

1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid (PubChem CID 25027390) has the molecular formula C39H42F3N13O8 and a molecular weight of 877.84 g/mol. Its IUPAC name is 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
PubChem CID25027390
Molecular FormulaC39H42F3N13O8
Molecular Weight877.84 g/mol
Exact Mass877.32
IUPAC Name1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H41N13O6.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(53)30(54)35(56-31)49-20-41-28-32(39-18-27(22-3-7-25(51)8-4-22)23-5-9-26(52)10-6-23)43-36(44-34(28)49)48-16-13-24(19-48)42-37(55)40-17-21-11-14-38-15-12-21;3-2(4,5)1(6)7/h3-12,14-15,20,24,27,29-31,35,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,40,42,55);(H,6,7)/t24-,29+,30-,31+,35-;/m1./s1
InChIKeyKIVKMTBYYUBMHH-VNAZHQKPSA-N
XLogP2.59
TPSA283.94 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500877.84
LogP ≤ 52.59
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Analyze 1-[(3R)-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-(pyridin-4-ylmethyl)urea;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-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid (CID 25027390) is 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](NC(=O)NCc6ccncc6)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-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
The InChIKey is KIVKMTBYYUBMHH-VNAZHQKPSA-N. The full InChI is InChI=1S/C37H41N13O6.C2HF3O2/c1-2-50-46-33(45-47-50)31-29(53)30(54)35(56-31)49-20-41-28-32(39-18-27(22-3-7-25(51)8-4-22)23-5-9-26(52)10-6-23)43-36(44-34(28)49)48-16-13-24(19-48)42-37(55)40-17-21-11-14-38-15-12-21;3-2(4,5)1(6)7/h3-12,14-15,20,24,27,29-31,35,51-54H,2,13,16-19H2,1H3,(H,39,43,44)(H2,40,42,55);(H,6,7)/t24-,29+,30-,31+,35-;/m1./s1.
What are the key properties of 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid?
1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid has a molecular weight of 877.84 g/mol, XLogP of 2.59, 12 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-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-(pyridin-4-ylmethyl)urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25027390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).