N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

C42H46F3N13O9 — CID 25030381

IUPACN-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;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)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N13O7.C2HF3O2/c1-2-53-48-36(47-49-53)34-32(56)33(57)39(60-34)52-22-43-31-35(42-20-29(23-3-8-27(54)9-4-23)24-5-10-28(55)11-6-24)45-40(46-37(31)52)51-14-13-26(21-51)44-38(58)25-7-12-30(41-19-25)50-15-17-59-18-16-50;3-2(4,5)1(6)7/h3-12,19,22,26,29,32-34,39,54-57H,2,13-18,20-21H2,1H3,(H,44,58)(H,42,45,46);(H,6,7)/t26-,32+,33-,34+,39-;/m1./s1
InChIKeyVEAZSNBAFRGKIY-PYJGKTOGSA-N
MW933.91 g/mol
LogP2.35
Rot. Bonds12

About N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid

N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 25030381) has the molecular formula C42H46F3N13O9 and a molecular weight of 933.91 g/mol. Its IUPAC name is N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID25030381
Molecular FormulaC42H46F3N13O9
Molecular Weight933.91 g/mol
Exact Mass933.35
IUPAC NameN-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;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)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F
InChIInChI=1S/C40H45N13O7.C2HF3O2/c1-2-53-48-36(47-49-53)34-32(56)33(57)39(60-34)52-22-43-31-35(42-20-29(23-3-8-27(54)9-4-23)24-5-10-28(55)11-6-24)45-40(46-37(31)52)51-14-13-26(21-51)44-38(58)25-7-12-30(41-19-25)50-15-17-59-18-16-50;3-2(4,5)1(6)7/h3-12,19,22,26,29,32-34,39,54-57H,2,13-18,20-21H2,1H3,(H,44,58)(H,42,45,46);(H,6,7)/t26-,32+,33-,34+,39-;/m1./s1
InChIKeyVEAZSNBAFRGKIY-PYJGKTOGSA-N
XLogP2.35
TPSA284.38 Ų
H-Bond Donors7
H-Bond Acceptors20
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500933.91
LogP ≤ 52.35
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1020

Analyze N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid (CID 25030381) is N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;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)c6ccc(N7CCOCC7)nc6)C5)nc43)[C@H](O)[C@@H]2O)n1.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is VEAZSNBAFRGKIY-PYJGKTOGSA-N. The full InChI is InChI=1S/C40H45N13O7.C2HF3O2/c1-2-53-48-36(47-49-53)34-32(56)33(57)39(60-34)52-22-43-31-35(42-20-29(23-3-8-27(54)9-4-23)24-5-10-28(55)11-6-24)45-40(46-37(31)52)51-14-13-26(21-51)44-38(58)25-7-12-30(41-19-25)50-15-17-59-18-16-50;3-2(4,5)1(6)7/h3-12,19,22,26,29,32-34,39,54-57H,2,13-18,20-21H2,1H3,(H,44,58)(H,42,45,46);(H,6,7)/t26-,32+,33-,34+,39-;/m1./s1.
What are the key properties of N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid?
N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 933.91 g/mol, XLogP of 2.35, 12 rotatable bonds, 7 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(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]-6-morpholin-4-ylpyridine-3-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 25030381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).