1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one

C67H76F2N12O7 — CID 159737607

IUPAC1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one
SMILESCCC(=O)C[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](CC(=O)C[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](CC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C67H76F2N12O7/c1-3-49(82)29-45-31-54(60(87)58(45)85)80-37-72-56-62(70-33-52(41-11-7-5-8-12-41)43-15-19-47(68)20-16-43)74-66(76-64(56)80)78-25-23-39(35-78)27-51(84)28-40-24-26-79(36-40)67-75-63(71-34-53(42-13-9-6-10-14-42)44-17-21-48(69)22-18-44)57-65(77-67)81(38-73-57)55-32-46(30-50(83)4-2)59(86)61(55)88/h5-22,37-40,45-46,52-55,58-61,85-88H,3-4,23-36H2,1-2H3,(H,70,74,76)(H,71,75,77)/t39-,40-,45-,46-,52?,53?,54+,55+,58+,59+,60-,61-/m0/s1
InChIKeyCVTFZKWGXAUSTO-OGPDXMSDSA-N
MW1199.42 g/mol
LogP8.74
Rot. Bonds24

About 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one

1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one (PubChem CID 159737607) has the molecular formula C67H76F2N12O7 and a molecular weight of 1199.42 g/mol. Its IUPAC name is 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one.

Molecular Properties

Compound Name1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one
PubChem CID159737607
Molecular FormulaC67H76F2N12O7
Molecular Weight1199.42 g/mol
Exact Mass1198.59
IUPAC Name1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one
SMILESCCC(=O)C[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](CC(=O)C[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](CC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C67H76F2N12O7/c1-3-49(82)29-45-31-54(60(87)58(45)85)80-37-72-56-62(70-33-52(41-11-7-5-8-12-41)43-15-19-47(68)20-16-43)74-66(76-64(56)80)78-25-23-39(35-78)27-51(84)28-40-24-26-79(36-40)67-75-63(71-34-53(42-13-9-6-10-14-42)44-17-21-48(69)22-18-44)57-65(77-67)81(38-73-57)55-32-46(30-50(83)4-2)59(86)61(55)88/h5-22,37-40,45-46,52-55,58-61,85-88H,3-4,23-36H2,1-2H3,(H,70,74,76)(H,71,75,77)/t39-,40-,45-,46-,52?,53?,54+,55+,58+,59+,60-,61-/m0/s1
InChIKeyCVTFZKWGXAUSTO-OGPDXMSDSA-N
XLogP8.74
TPSA249.87 Ų
H-Bond Donors6
H-Bond Acceptors19
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001199.42
LogP ≤ 58.74
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1019

Analyze 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one with MolForge

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Related Compounds

N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 68916532
1-[(3S)-1-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(2,2-diphenylethylamino)purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(2R,3R,4S,5R)-5-ethyl-3,4-dihydroxyoxolan-2-yl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 158953040
N-[(1S,2R,3S,4R)-4-[2-(4-aminopiperidin-1-yl)-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;dihydrochloride
CID 67019394
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-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]cyclobutanecarboxamide
CID 67019351
1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3R)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 88576240
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
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630461
N-[(1S,2R,3S,4R)-4-[2-(3-aminopyrrolidin-1-yl)-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 66630816
N-[(1S,2R,3S,4R)-4-[6-(2,2-diphenylethylamino)-2-[(3R)-3-pyrrolidin-1-ylpyrrolidin-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide;hydrochloride
CID 66630578
N-[(1S,2R,3S,4R)-4-[2-[(3R)-3-[[(3R)-1-acetylpyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 59419012
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[2-(4-methoxyphenyl)-2-phenylethyl]amino]-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]cyclopentyl]propanamide
CID 68921212

Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one?
The IUPAC name of 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one (CID 159737607) is 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one.
What is the SMILES notation for 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one?
The canonical SMILES for 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one is CCC(=O)C[C@H]1C[C@@H](n2cnc3c(NCC(c4ccccc4)c4ccc(F)cc4)nc(N4CC[C@@H](CC(=O)C[C@@H]5CCN(c6nc(NCC(c7ccccc7)c7ccc(F)cc7)c7ncn([C@@H]8C[C@H](CC(=O)CC)[C@@H](O)[C@H]8O)c7n6)C5)C4)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one?
The InChIKey is CVTFZKWGXAUSTO-OGPDXMSDSA-N. The full InChI is InChI=1S/C67H76F2N12O7/c1-3-49(82)29-45-31-54(60(87)58(45)85)80-37-72-56-62(70-33-52(41-11-7-5-8-12-41)43-15-19-47(68)20-16-43)74-66(76-64(56)80)78-25-23-39(35-78)27-51(84)28-40-24-26-79(36-40)67-75-63(71-34-53(42-13-9-6-10-14-42)44-17-21-48(69)22-18-44)57-65(77-67)81(38-73-57)55-32-46(30-50(83)4-2)59(86)61(55)88/h5-22,37-40,45-46,52-55,58-61,85-88H,3-4,23-36H2,1-2H3,(H,70,74,76)(H,71,75,77)/t39-,40-,45-,46-,52?,53?,54+,55+,58+,59+,60-,61-/m0/s1.
What are the key properties of 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one?
1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one has a molecular weight of 1199.42 g/mol, XLogP of 8.74, 24 rotatable bonds, 6 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,3S,4R)-4-[2-[(3S)-3-[3-[(3S)-1-[9-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(2-oxobutyl)cyclopentyl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-2-yl]pyrrolidin-3-yl]-2-oxopropyl]pyrrolidin-1-yl]-6-[[2-(4-fluorophenyl)-2-phenylethyl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]butan-2-one is sourced from PubChem (CID 159737607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).