[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol

C24H30FN5O2 — CID 130438297

IUPAC[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)c4ccccc4)nc32)[C@@H](F)[C@@H]1C
InChIInChI=1S/C24H30FN5O2/c1-3-17-14(2)18(25)24(32-17)30-13-26-19-21(27-16-11-7-8-12-16)28-22(29-23(19)30)20(31)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-18,20,24,31H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t14-,17-,18+,20?,24-/m1/s1
InChIKeyDAWJBKKTGCKWQI-SSVLPKCYSA-N
MW439.54 g/mol
LogP4.54
Rot. Bonds6

About [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol

[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol (PubChem CID 130438297) has the molecular formula C24H30FN5O2 and a molecular weight of 439.54 g/mol. Its IUPAC name is [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol.

Molecular Properties

Compound Name[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol
PubChem CID130438297
Molecular FormulaC24H30FN5O2
Molecular Weight439.54 g/mol
Exact Mass439.24
IUPAC Name[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol
SMILESCC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)c4ccccc4)nc32)[C@@H](F)[C@@H]1C
InChIInChI=1S/C24H30FN5O2/c1-3-17-14(2)18(25)24(32-17)30-13-26-19-21(27-16-11-7-8-12-16)28-22(29-23(19)30)20(31)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-18,20,24,31H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t14-,17-,18+,20?,24-/m1/s1
InChIKeyDAWJBKKTGCKWQI-SSVLPKCYSA-N
XLogP4.54
TPSA85.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.54
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-chloro-N-cyclopentyl-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-6-amine
CID 130438293
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
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-6-N,6-N-dimethylpurine-2,6-diamine
CID 134165908
2-[6-(cyclopentylamino)purin-9-yl]-5-ethyloxolane-3,4-diol
CID 76777733
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
[[(2R,3R,4S,5R)-5-[6-(cyclopentylamino)-2-[cyclopropyl(hydroxy)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155657003
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
N-[9-[(2R,3R,4R,5R)-5-(1,1-dideuterioethyl)-3-fluoro-4-methyloxolan-2-yl]purin-6-yl]benzamide
CID 165071390
9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]-2-[[(4-methoxyphenyl)-diphenylmethyl]amino]-1H-purin-6-one
CID 170387594
[[(3R,4S,5R)-5-[6-(cyclopentylamino)-2-[hydroxy(oxan-4-yl)methyl]purin-9-yl]-4-fluoro-3-hydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]methylphosphonic acid
CID 155463633

Frequently Asked Questions

What is the IUPAC name of [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol?
The IUPAC name of [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol (CID 130438297) is [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol.
What is the SMILES notation for [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol?
The canonical SMILES for [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol is CC[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(C(O)c4ccccc4)nc32)[C@@H](F)[C@@H]1C.
What is the InChIKey of [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol?
The InChIKey is DAWJBKKTGCKWQI-SSVLPKCYSA-N. The full InChI is InChI=1S/C24H30FN5O2/c1-3-17-14(2)18(25)24(32-17)30-13-26-19-21(27-16-11-7-8-12-16)28-22(29-23(19)30)20(31)15-9-5-4-6-10-15/h4-6,9-10,13-14,16-18,20,24,31H,3,7-8,11-12H2,1-2H3,(H,27,28,29)/t14-,17-,18+,20?,24-/m1/s1.
What are the key properties of [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol?
[6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol has a molecular weight of 439.54 g/mol, XLogP of 4.54, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(cyclopentylamino)-9-[(2R,3S,4R,5R)-5-ethyl-3-fluoro-4-methyloxolan-2-yl]purin-2-yl]-phenylmethanol is sourced from PubChem (CID 130438297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).