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

C39H43F3N10O9 — CID 66631367

IUPACN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)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)NCc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N10O7.C2HF3O2/c48-19-30(51)43-28-15-29(33(53)32(28)52)47-20-41-31-34(39-17-27(21-4-8-25(49)9-5-21)22-6-10-26(50)11-7-22)44-36(45-35(31)47)46-14-12-24(18-46)42-37(54)40-16-23-3-1-2-13-38-23;3-2(4,5)1(6)7/h1-11,13,20,24,27-29,32-33,48-50,52-53H,12,14-19H2,(H,43,51)(H,39,44,45)(H2,40,42,54);(H,6,7)/t24-,28+,29-,32-,33+;/m1./s1
InChIKeyMOSGVEIVFDRMFV-WDMJCDJTSA-N
MW852.83 g/mol
LogP1.73
Rot. Bonds12

About N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (PubChem CID 66631367) has the molecular formula C39H43F3N10O9 and a molecular weight of 852.83 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid
PubChem CID66631367
Molecular FormulaC39H43F3N10O9
Molecular Weight852.83 g/mol
Exact Mass852.32
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)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)NCc5ccccn5)C4)nc32)[C@H](O)[C@@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C37H42N10O7.C2HF3O2/c48-19-30(51)43-28-15-29(33(53)32(28)52)47-20-41-31-34(39-17-27(21-4-8-25(49)9-5-21)22-6-10-26(50)11-7-22)44-36(45-35(31)47)46-14-12-24(18-46)42-37(54)40-16-23-3-1-2-13-38-23;3-2(4,5)1(6)7/h1-11,13,20,24,27-29,32-33,48-50,52-53H,12,14-19H2,(H,43,51)(H,39,44,45)(H2,40,42,54);(H,6,7)/t24-,28+,29-,32-,33+;/m1./s1
InChIKeyMOSGVEIVFDRMFV-WDMJCDJTSA-N
XLogP1.73
TPSA280.44 Ų
H-Bond Donors10
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500852.83
LogP ≤ 51.73
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-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid (CID 66631367) is N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)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)NCc5ccccn5)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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid?
The InChIKey is MOSGVEIVFDRMFV-WDMJCDJTSA-N. The full InChI is InChI=1S/C37H42N10O7.C2HF3O2/c48-19-30(51)43-28-15-29(33(53)32(28)52)47-20-41-31-34(39-17-27(21-4-8-25(49)9-5-21)22-6-10-26(50)11-7-22)44-36(45-35(31)47)46-14-12-24(18-46)42-37(54)40-16-23-3-1-2-13-38-23;3-2(4,5)1(6)7/h1-11,13,20,24,27-29,32-33,48-50,52-53H,12,14-19H2,(H,43,51)(H,39,44,45)(H2,40,42,54);(H,6,7)/t24-,28+,29-,32-,33+;/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-2-ylmethylcarbamoylamino)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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid has a molecular weight of 852.83 g/mol, XLogP of 1.73, 12 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-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 66631367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).