N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

C20H29FN6O2 — CID 134165942

IUPACN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC[C@@]1(C)O[C@@H](n2cnc3c(NC4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C20H29FN6O2/c1-6-20(5)11(4)13(21)18(29-20)27-9-22-14-15(23-12-7-8-12)24-19(25-16(14)27)26-17(28)10(2)3/h9-13,18H,6-8H2,1-5H3,(H2,23,24,25,26,28)/t11-,13+,18+,20+/m0/s1
InChIKeyDHDCNJHVJAXZBH-MLWHDAMRSA-N
MW404.49 g/mol
LogP3.67
Rot. Bonds6

About N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide

N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 134165942) has the molecular formula C20H29FN6O2 and a molecular weight of 404.49 g/mol. Its IUPAC name is N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
PubChem CID134165942
Molecular FormulaC20H29FN6O2
Molecular Weight404.49 g/mol
Exact Mass404.23
IUPAC NameN-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
SMILESCC[C@@]1(C)O[C@@H](n2cnc3c(NC4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C20H29FN6O2/c1-6-20(5)11(4)13(21)18(29-20)27-9-22-14-15(23-12-7-8-12)24-19(25-16(14)27)26-17(28)10(2)3/h9-13,18H,6-8H2,1-5H3,(H2,23,24,25,26,28)/t11-,13+,18+,20+/m0/s1
InChIKeyDHDCNJHVJAXZBH-MLWHDAMRSA-N
XLogP3.67
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165948
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
N-[9-[(2R,3R,4R)-5,5-diethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-5-(iodomethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide;N-[9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 158527334
N-[9-[(2R,3R,4R)-3-fluoro-5,5-bis(hydroxymethyl)-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165836
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5-(hydroxymethyl)oxolan-2-yl]-6-(cyclopropylamino)purin-2-yl]-2-methylpropanamide
CID 140833356
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
N-[9-[(2R,3R,4R)-4-[tert-butyl(dimethyl)silyl]oxy-3-fluoro-5,5-bis(hydroxymethyl)oxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833331
N-[6-(dimethylamino)-9-[(2R,3S,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 140833314
N-[9-[(2R,3R,4R,5R)-4-[tert-butyl(dimethyl)silyl]oxy-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluorooxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 140833372
N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4S,5R)-3,5-difluoro-4-hydroxy-5-(iodomethyl)-3-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134176446
(2R,3R,4S,5R)-2-[2,6-bis(cyclopropylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 44585168

Frequently Asked Questions

What is the IUPAC name of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The IUPAC name of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 134165942) is N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is CC[C@@]1(C)O[C@@H](n2cnc3c(NC4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The InChIKey is DHDCNJHVJAXZBH-MLWHDAMRSA-N. The full InChI is InChI=1S/C20H29FN6O2/c1-6-20(5)11(4)13(21)18(29-20)27-9-22-14-15(23-12-7-8-12)24-19(25-16(14)27)26-17(28)10(2)3/h9-13,18H,6-8H2,1-5H3,(H2,23,24,25,26,28)/t11-,13+,18+,20+/m0/s1.
What are the key properties of N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 404.49 g/mol, XLogP of 3.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134165942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).