N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

C38H41F3N10O9 — CID 66630364

IUPACN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N10O7.C2HF3O2/c47-18-29(50)42-27-14-28(32(52)31(27)51)46-19-39-30-33(38-16-26(20-3-7-24(48)8-4-20)21-5-9-25(49)10-6-21)43-35(44-34(30)46)45-13-11-23(17-45)41-36(53)40-22-2-1-12-37-15-22;3-2(4,5)1(6)7/h1-10,12,15,19,23,26-28,31-32,47-49,51-52H,11,13-14,16-18H2,(H,42,50)(H,38,43,44)(H2,40,41,53);(H,6,7)/t23-,27+,28-,31-,32+;/m1./s1
InChIKeyDSZSPFUUQCDGIH-XFXLNYRUSA-N
MW838.80 g/mol
LogP2.05
Rot. Bonds11

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid

N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 66630364) has the molecular formula C38H41F3N10O9 and a molecular weight of 838.80 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID66630364
Molecular FormulaC38H41F3N10O9
Molecular Weight838.80 g/mol
Exact Mass838.30
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
SMILESO=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C36H40N10O7.C2HF3O2/c47-18-29(50)42-27-14-28(32(52)31(27)51)46-19-39-30-33(38-16-26(20-3-7-24(48)8-4-20)21-5-9-25(49)10-6-21)43-35(44-34(30)46)45-13-11-23(17-45)41-36(53)40-22-2-1-12-37-15-22;3-2(4,5)1(6)7/h1-10,12,15,19,23,26-28,31-32,47-49,51-52H,11,13-14,16-18H2,(H,42,50)(H,38,43,44)(H2,40,41,53);(H,6,7)/t23-,27+,28-,31-,32+;/m1./s1
InChIKeyDSZSPFUUQCDGIH-XFXLNYRUSA-N
XLogP2.05
TPSA280.44 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500838.80
LogP ≤ 52.05
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1015

Analyze N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (CID 66630364) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is O=C(CO)N[C@H]1C[C@@H](n2cnc3c(NCC(c4ccc(O)cc4)c4ccc(O)cc4)nc(N4CC[C@@H](NC(=O)Nc5cccnc5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is DSZSPFUUQCDGIH-XFXLNYRUSA-N. The full InChI is InChI=1S/C36H40N10O7.C2HF3O2/c47-18-29(50)42-27-14-28(32(52)31(27)51)46-19-39-30-33(38-16-26(20-3-7-24(48)8-4-20)21-5-9-25(49)10-6-21)43-35(44-34(30)46)45-13-11-23(17-45)41-36(53)40-22-2-1-12-37-15-22;3-2(4,5)1(6)7/h1-10,12,15,19,23,26-28,31-32,47-49,51-52H,11,13-14,16-18H2,(H,42,50)(H,38,43,44)(H2,40,41,53);(H,6,7)/t23-,27+,28-,31-,32+;/m1./s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 838.80 g/mol, XLogP of 2.05, 11 rotatable bonds, 10 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66630364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).