1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

C39H48F3N13O8 — CID 25028511

IUPAC1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H47N13O6.C2HF3O2/c1-4-50-46-33(45-47-50)31-29(51)30(52)35(56-31)49-20-40-28-32(39-18-27(21-5-9-25(54-2)10-6-21)22-7-11-26(55-3)12-8-22)43-36(44-34(28)49)48-16-14-24(19-48)42-37(53)41-23-13-15-38-17-23;3-2(4,5)1(6)7/h5-12,20,23-24,27,29-31,35,38,51-52H,4,13-19H2,1-3H3,(H,39,43,44)(H2,41,42,53);(H,6,7)/t23-,24-,29+,30-,31+,35-;/m1./s1
InChIKeyCSLBICFVFFBSNU-LCJDMZLHSA-N
MW883.89 g/mol
LogP1.96
Rot. Bonds13

About 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid

1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (PubChem CID 25028511) has the molecular formula C39H48F3N13O8 and a molecular weight of 883.89 g/mol. Its IUPAC name is 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
PubChem CID25028511
Molecular FormulaC39H48F3N13O8
Molecular Weight883.89 g/mol
Exact Mass883.37
IUPAC Name1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid
SMILESCCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C37H47N13O6.C2HF3O2/c1-4-50-46-33(45-47-50)31-29(51)30(52)35(56-31)49-20-40-28-32(39-18-27(21-5-9-25(54-2)10-6-21)22-7-11-26(55-3)12-8-22)43-36(44-34(28)49)48-16-14-24(19-48)42-37(53)41-23-13-15-38-17-23;3-2(4,5)1(6)7/h5-12,20,23-24,27,29-31,35,38,51-52H,4,13-19H2,1-3H3,(H,39,43,44)(H2,41,42,53);(H,6,7)/t23-,24-,29+,30-,31+,35-;/m1./s1
InChIKeyCSLBICFVFFBSNU-LCJDMZLHSA-N
XLogP1.96
TPSA261.08 Ų
H-Bond Donors7
H-Bond Acceptors18
Rotatable Bonds13
Heavy Atoms63
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500883.89
LogP ≤ 51.96
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1018

Analyze 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]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-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid (CID 25028511) is 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is CCn1nnc([C@H]2O[C@@H](n3cnc4c(NCC(c5ccc(OC)cc5)c5ccc(OC)cc5)nc(N5CC[C@@H](NC(=O)N[C@@H]6CCNC6)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-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
The InChIKey is CSLBICFVFFBSNU-LCJDMZLHSA-N. The full InChI is InChI=1S/C37H47N13O6.C2HF3O2/c1-4-50-46-33(45-47-50)31-29(51)30(52)35(56-31)49-20-40-28-32(39-18-27(21-5-9-25(54-2)10-6-21)22-7-11-26(55-3)12-8-22)43-36(44-34(28)49)48-16-14-24(19-48)42-37(53)41-23-13-15-38-17-23;3-2(4,5)1(6)7/h5-12,20,23-24,27,29-31,35,38,51-52H,4,13-19H2,1-3H3,(H,39,43,44)(H2,41,42,53);(H,6,7)/t23-,24-,29+,30-,31+,35-;/m1./s1.
What are the key properties of 1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid?
1-[(3R)-1-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid has a molecular weight of 883.89 g/mol, XLogP of 1.96, 13 rotatable bonds, 7 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-methoxyphenyl)ethylamino]-9-[(2R,3R,4S,5R)-5-(2-ethyltetrazol-5-yl)-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-pyrrolidin-3-yl]urea;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25028511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).