N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

C36H40Cl2F3N9O4 — CID 87623299

IUPACN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H40Cl2F3N9O4/c1-3-15-49(33(53)36(39,40)41)26-16-27(30(52)29(26)51)50-20-45-28-31(46-34(47-32(28)50)42-14-13-25-17-48(4-2)19-44-25)43-18-35(54,21-5-9-23(37)10-6-21)22-7-11-24(38)12-8-22/h5-12,17,19-20,26-27,29-30,51-52,54H,3-4,13-16,18H2,1-2H3,(H2,42,43,46,47)/t26-,27+,29+,30-/m0/s1
InChIKeyKVKDAKPZYAACBG-AWQRPMOESA-N
MW790.67 g/mol
LogP5.19
Rot. Bonds14

About N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide

N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (PubChem CID 87623299) has the molecular formula C36H40Cl2F3N9O4 and a molecular weight of 790.67 g/mol. Its IUPAC name is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.

Molecular Properties

Compound NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
PubChem CID87623299
Molecular FormulaC36H40Cl2F3N9O4
Molecular Weight790.67 g/mol
Exact Mass789.25
IUPAC NameN-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
SMILESCCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C36H40Cl2F3N9O4/c1-3-15-49(33(53)36(39,40)41)26-16-27(30(52)29(26)51)50-20-45-28-31(46-34(47-32(28)50)42-14-13-25-17-48(4-2)19-44-25)43-18-35(54,21-5-9-23(37)10-6-21)22-7-11-24(38)12-8-22/h5-12,17,19-20,26-27,29-30,51-52,54H,3-4,13-16,18H2,1-2H3,(H2,42,43,46,47)/t26-,27+,29+,30-/m0/s1
InChIKeyKVKDAKPZYAACBG-AWQRPMOESA-N
XLogP5.19
TPSA166.48 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds14
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500790.67
LogP ≤ 55.19
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Analyze N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87238458
N-[(2R,3S,4R)-4-[2-chloro-6-(naphthalen-1-ylmethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87333333
N-[4-(6-amino-2-hex-1-ynylpurin-9-yl)-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 88867845
1,3-bis[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]cyclohexyl]urea
CID 59418925
N-[(1S,2R,3S,4R)-4-[6-(3,3-dimethylbutylamino)-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87333484
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66629757
[4-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]piperidin-1-yl]-[(3R)-3-[[9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-6-yl]amino]pyrrolidin-1-yl]methanone
CID 59418981
N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68924613
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-methoxyphenyl)ethylamino]-2-[(3R)-3-(pyrrolidin-3-ylcarbamoylamino)pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87622359
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide
CID 87083255
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-methylpropanamide
CID 11570963
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[2-(1-propan-2-ylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]cyclopropanecarboxamide
CID 46230239

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The IUPAC name of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide (CID 87623299) is N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide.
What is the SMILES notation for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The canonical SMILES for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is CCCN(C(=O)C(F)(F)F)[C@H]1C[C@@H](n2cnc3c(NCC(O)(c4ccc(Cl)cc4)c4ccc(Cl)cc4)nc(NCCc4cn(CC)cn4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
The InChIKey is KVKDAKPZYAACBG-AWQRPMOESA-N. The full InChI is InChI=1S/C36H40Cl2F3N9O4/c1-3-15-49(33(53)36(39,40)41)26-16-27(30(52)29(26)51)50-20-45-28-31(46-34(47-32(28)50)42-14-13-25-17-48(4-2)19-44-25)43-18-35(54,21-5-9-23(37)10-6-21)22-7-11-24(38)12-8-22/h5-12,17,19-20,26-27,29-30,51-52,54H,3-4,13-16,18H2,1-2H3,(H2,42,43,46,47)/t26-,27+,29+,30-/m0/s1.
What are the key properties of N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide?
N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide has a molecular weight of 790.67 g/mol, XLogP of 5.19, 14 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2R,3S,4R)-4-[6-[[2,2-bis(4-chlorophenyl)-2-hydroxyethyl]amino]-2-[2-(1-ethylimidazol-4-yl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2,2,2-trifluoro-N-propylacetamide is sourced from PubChem (CID 87623299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).