[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate

C41H43F3N10O5 — CID 66645911

IUPAC[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
SMILESO=C(NCc1ccccn1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4C[C@H](NC(=O)C5CC5)[C@@H](O)C4OC(=O)C(F)(F)F)c3n2)C1
InChIInChI=1S/C41H43F3N10O5/c42-41(43,44)38(57)59-34-31(19-30(33(34)55)50-37(56)26-14-15-26)54-23-48-32-35(46-21-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25)51-39(52-36(32)54)53-18-16-28(22-53)49-40(58)47-20-27-13-7-8-17-45-27/h1-13,17,23,26,28-31,33-34,55H,14-16,18-22H2,(H,50,56)(H,46,51,52)(H2,47,49,58)/t28-,30+,31?,33-,34?/m1/s1
InChIKeyWNXBTXUSVILBML-QVVLWURSSA-N
MW812.85 g/mol
LogP4.22
Rot. Bonds13

About [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate

[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 66645911) has the molecular formula C41H43F3N10O5 and a molecular weight of 812.85 g/mol. Its IUPAC name is [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
PubChem CID66645911
Molecular FormulaC41H43F3N10O5
Molecular Weight812.85 g/mol
Exact Mass812.34
IUPAC Name[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
SMILESO=C(NCc1ccccn1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4C[C@H](NC(=O)C5CC5)[C@@H](O)C4OC(=O)C(F)(F)F)c3n2)C1
InChIInChI=1S/C41H43F3N10O5/c42-41(43,44)38(57)59-34-31(19-30(33(34)55)50-37(56)26-14-15-26)54-23-48-32-35(46-21-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25)51-39(52-36(32)54)53-18-16-28(22-53)49-40(58)47-20-27-13-7-8-17-45-27/h1-13,17,23,26,28-31,33-34,55H,14-16,18-22H2,(H,50,56)(H,46,51,52)(H2,47,49,58)/t28-,30+,31?,33-,34?/m1/s1
InChIKeyWNXBTXUSVILBML-QVVLWURSSA-N
XLogP4.22
TPSA188.52 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.85
LogP ≤ 54.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

N-[(1S,2R,3R,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;2,2,2-trifluoroacetic acid
CID 66645830
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630858
[(1S,2R,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[(3,4,5-trimethoxyphenyl)carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66631362
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3S)-3-(pyridin-2-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11628994
[(1S,2R,3S,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 68917049
N-[(1S,2R,3S,4R)-4-[2-[(3S)-3-[[4-[[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]carbamoylamino]cyclohexyl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59418873
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-3-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24863812
N-[(3R)-1-[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-(propanoylamino)cyclopentyl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-5-pyridin-2-ylthiophene-2-carboxamide;2,2,2-trifluoroacetic acid
CID 159508914
[(1R,2S,3R,5S)-3-[2-[(3R)-3-[[(3R)-3-aminopyrrolidine-1-carbonyl]amino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-5-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630497
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
CID 67019351
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide;dihydrochloride
CID 67019350

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate (CID 66645911) is [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate is O=C(NCc1ccccn1)N[C@@H]1CCN(c2nc(NCC(c3ccccc3)c3ccccc3)c3ncn(C4C[C@H](NC(=O)C5CC5)[C@@H](O)C4OC(=O)C(F)(F)F)c3n2)C1.
What is the InChIKey of [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is WNXBTXUSVILBML-QVVLWURSSA-N. The full InChI is InChI=1S/C41H43F3N10O5/c42-41(43,44)38(57)59-34-31(19-30(33(34)55)50-37(56)26-14-15-26)54-23-48-32-35(46-21-29(24-9-3-1-4-10-24)25-11-5-2-6-12-25)51-39(52-36(32)54)53-18-16-28(22-53)49-40(58)47-20-27-13-7-8-17-45-27/h1-13,17,23,26,28-31,33-34,55H,14-16,18-22H2,(H,50,56)(H,46,51,52)(H2,47,49,58)/t28-,30+,31?,33-,34?/m1/s1.
What are the key properties of [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate?
[(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 812.85 g/mol, XLogP of 4.22, 13 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-(cyclopropanecarbonylamino)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-(pyridin-2-ylmethylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66645911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).