N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

C19H27FN6O2 — CID 134165906

IUPACN-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESC=C[C@]1(CC)O[C@@H](n2cnc3c(NC)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C19H27FN6O2/c1-7-19(8-2)11(5)12(20)17(28-19)26-9-22-13-14(21-6)23-18(24-15(13)26)25-16(27)10(3)4/h7,9-12,17H,1,8H2,2-6H3,(H2,21,23,24,25,27)/t11-,12+,17+,19+/m0/s1
InChIKeyCIVHHKZXENVSFK-XADVXLBKSA-N
MW390.46 g/mol
LogP3.30
Rot. Bonds6

About N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide

N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide (PubChem CID 134165906) has the molecular formula C19H27FN6O2 and a molecular weight of 390.46 g/mol. Its IUPAC name is N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
PubChem CID134165906
Molecular FormulaC19H27FN6O2
Molecular Weight390.46 g/mol
Exact Mass390.22
IUPAC NameN-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
SMILESC=C[C@]1(CC)O[C@@H](n2cnc3c(NC)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C19H27FN6O2/c1-7-19(8-2)11(5)12(20)17(28-19)26-9-22-13-14(21-6)23-18(24-15(13)26)25-16(27)10(3)4/h7,9-12,17H,1,8H2,2-6H3,(H2,21,23,24,25,27)/t11-,12+,17+,19+/m0/s1
InChIKeyCIVHHKZXENVSFK-XADVXLBKSA-N
XLogP3.30
TPSA93.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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-[6-(cyclopropylamino)-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165942
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)-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)-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-[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-[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-[2-benzamido-9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]benzamide
CID 175677832
N-[6-(cyclopropylamino)-9-[(2R,3R,4R,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
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)-2-ethenyl-4-fluoro-5-(2-methyl-6-oxo-1H-purin-9-yl)-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 136635729

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The IUPAC name of 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) is N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide.
What is the SMILES notation for N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The canonical SMILES for N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is C=C[C@]1(CC)O[C@@H](n2cnc3c(NC)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
The InChIKey is CIVHHKZXENVSFK-XADVXLBKSA-N. The full InChI is InChI=1S/C19H27FN6O2/c1-7-19(8-2)11(5)12(20)17(28-19)26-9-22-13-14(21-6)23-18(24-15(13)26)25-16(27)10(3)4/h7,9-12,17H,1,8H2,2-6H3,(H2,21,23,24,25,27)/t11-,12+,17+,19+/m0/s1.
What are the key properties of N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide?
N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide has a molecular weight of 390.46 g/mol, XLogP of 3.30, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,3R,4R,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134165906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).