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

C21H31FN6O2 — CID 134165948

IUPACN-[6-[cyclopropyl(methyl)amino]-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(N(C)C4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C21H31FN6O2/c1-7-21(5)12(4)14(22)19(30-21)28-10-23-15-16(27(6)13-8-9-13)24-20(25-17(15)28)26-18(29)11(2)3/h10-14,19H,7-9H2,1-6H3,(H,24,25,26,29)/t12-,14+,19+,21+/m0/s1
InChIKeyJTPLGMIUBKZLMP-DAERMWGWSA-N
MW418.52 g/mol
LogP3.69
Rot. Bonds6

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

N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (PubChem CID 134165948) has the molecular formula C21H31FN6O2 and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
PubChem CID134165948
Molecular FormulaC21H31FN6O2
Molecular Weight418.52 g/mol
Exact Mass418.25
IUPAC NameN-[6-[cyclopropyl(methyl)amino]-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(N(C)C4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C21H31FN6O2/c1-7-21(5)12(4)14(22)19(30-21)28-10-23-15-16(27(6)13-8-9-13)24-20(25-17(15)28)26-18(29)11(2)3/h10-14,19H,7-9H2,1-6H3,(H,24,25,26,29)/t12-,14+,19+,21+/m0/s1
InChIKeyJTPLGMIUBKZLMP-DAERMWGWSA-N
XLogP3.69
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-[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
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,5S)-5-ethenyl-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-(methylamino)purin-2-yl]-2-methylpropanamide
CID 134165906
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)-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,5S)-3-fluoro-5-(hydroxymethyl)-4-methyloxolan-2-yl]purin-2-yl]-2-methylpropanamide
CID 134165901
6-N-cyclopropyl-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 134165947
[(2R,3S,5R)-2-[6-(diphenylcarbamoyloxy)-2-(2-methylpropanoylamino)purin-9-yl]-5-ethyl-5-ethynyl-4-methyloxolan-3-yl] acetate
CID 165030118
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
ethane;N-[9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-pyrrolidin-1-ylpurin-2-yl]-2-methylpropanamide
CID 145444547
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851

Frequently Asked Questions

What is the IUPAC name of N-[6-[cyclopropyl(methyl)amino]-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-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide (CID 134165948) is N-[6-[cyclopropyl(methyl)amino]-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-[cyclopropyl(methyl)amino]-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-[cyclopropyl(methyl)amino]-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(N(C)C4CC4)nc(NC(=O)C(C)C)nc32)[C@H](F)[C@@H]1C.
What is the InChIKey of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
The InChIKey is JTPLGMIUBKZLMP-DAERMWGWSA-N. The full InChI is InChI=1S/C21H31FN6O2/c1-7-21(5)12(4)14(22)19(30-21)28-10-23-15-16(27(6)13-8-9-13)24-20(25-17(15)28)26-18(29)11(2)3/h10-14,19H,7-9H2,1-6H3,(H,24,25,26,29)/t12-,14+,19+,21+/m0/s1.
What are the key properties of N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide?
N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide has a molecular weight of 418.52 g/mol, XLogP of 3.69, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-[cyclopropyl(methyl)amino]-9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4,5-dimethyloxolan-2-yl]purin-2-yl]-2-methylpropanamide is sourced from PubChem (CID 134165948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).