[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol

C22H33F2N5O4 — CID 155122379

IUPAC[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol
SMILESCOC(C)(C)O[C@@H]1[C@H](C)[C@@H](CN2CC(F)(F)CCC2CO)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C22H33F2N5O4/c1-13-16(9-28-11-22(23,24)7-5-14(28)10-30)32-20(17(13)33-21(2,3)31-4)29-8-6-15-18(25)26-12-27-19(15)29/h6,8,12-14,16-17,20,30H,5,7,9-11H2,1-4H3,(H2,25,26,27)/t13-,14?,16-,17-,20-/m1/s1
InChIKeyGGXAQNOXIQKAPC-NWHUNKFXSA-N
MW469.53 g/mol
LogP2.41
Rot. Bonds7

About [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol

[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol (PubChem CID 155122379) has the molecular formula C22H33F2N5O4 and a molecular weight of 469.53 g/mol. Its IUPAC name is [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol.

Molecular Properties

Compound Name[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol
PubChem CID155122379
Molecular FormulaC22H33F2N5O4
Molecular Weight469.53 g/mol
Exact Mass469.25
IUPAC Name[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol
SMILESCOC(C)(C)O[C@@H]1[C@H](C)[C@@H](CN2CC(F)(F)CCC2CO)O[C@H]1n1ccc2c(N)ncnc21
InChIInChI=1S/C22H33F2N5O4/c1-13-16(9-28-11-22(23,24)7-5-14(28)10-30)32-20(17(13)33-21(2,3)31-4)29-8-6-15-18(25)26-12-27-19(15)29/h6,8,12-14,16-17,20,30H,5,7,9-11H2,1-4H3,(H2,25,26,27)/t13-,14?,16-,17-,20-/m1/s1
InChIKeyGGXAQNOXIQKAPC-NWHUNKFXSA-N
XLogP2.41
TPSA107.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.53
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

7-[(3aR,4R,6R,6aR)-6-[[2-(aminomethyl)-5,5-difluoropiperidin-1-yl]methyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 130418590
tert-butyl 3-[(2R)-1-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]-4,4-difluoropyrrolidin-2-yl]propanoate
CID 160973949
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]oxolane-3,4-diol
CID 130418785
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418991
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
[(2R,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(1-hydroxy-2-methylpropoxy)oxolan-3-yl] 2-methylpropanoate
CID 155122235
7-[(2R,3R,4R,5R)-3,4-diethoxy-5-ethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 163819918
2-[[(2S,3S,4R,5R)-3,4-diacetyloxy-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methylsulfanyl]ethyl acetate
CID 45272313
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418984
tert-butyl N-[[(3R)-4-[[(3aR,4R,6R,6aR)-4-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl]morpholin-3-yl]methyl]carbamate
CID 130418559
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4,4-trimethyloxolan-2-yl]methanol
CID 123507799

Frequently Asked Questions

What is the IUPAC name of [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol?
The IUPAC name of [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol (CID 155122379) is [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol.
What is the SMILES notation for [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol?
The canonical SMILES for [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol is COC(C)(C)O[C@@H]1[C@H](C)[C@@H](CN2CC(F)(F)CCC2CO)O[C@H]1n1ccc2c(N)ncnc21.
What is the InChIKey of [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol?
The InChIKey is GGXAQNOXIQKAPC-NWHUNKFXSA-N. The full InChI is InChI=1S/C22H33F2N5O4/c1-13-16(9-28-11-22(23,24)7-5-14(28)10-30)32-20(17(13)33-21(2,3)31-4)29-8-6-15-18(25)26-12-27-19(15)29/h6,8,12-14,16-17,20,30H,5,7,9-11H2,1-4H3,(H2,25,26,27)/t13-,14?,16-,17-,20-/m1/s1.
What are the key properties of [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol?
[1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol has a molecular weight of 469.53 g/mol, XLogP of 2.41, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[[(2S,3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-(2-methoxypropan-2-yloxy)-3-methyloxolan-2-yl]methyl]-5,5-difluoropiperidin-2-yl]methanol is sourced from PubChem (CID 155122379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).