(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

C27H33F3N6O3 — CID 130418984

IUPAC(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H33F3N6O3/c28-18-3-1-17(2-4-18)5-9-34-11-7-26(8-12-34)14-27(29,30)15-35(26)13-20-21(37)22(38)25(39-20)36-10-6-19-23(31)32-16-33-24(19)36/h1-4,6,10,16,20-22,25,37-38H,5,7-9,11-15H2,(H2,31,32,33)/t20-,21-,22-,25-/m1/s1
InChIKeyHFLLFIYRCMQZQX-NMOFPLQQSA-N
MW546.59 g/mol
LogP2.19
Rot. Bonds6

About (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

(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 (PubChem CID 130418984) has the molecular formula C27H33F3N6O3 and a molecular weight of 546.59 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID130418984
Molecular FormulaC27H33F3N6O3
Molecular Weight546.59 g/mol
Exact Mass546.26
IUPAC Name(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
SMILESNc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)[C@@H](O)[C@H]1O
InChIInChI=1S/C27H33F3N6O3/c28-18-3-1-17(2-4-18)5-9-34-11-7-26(8-12-34)14-27(29,30)15-35(26)13-20-21(37)22(38)25(39-20)36-10-6-19-23(31)32-16-33-24(19)36/h1-4,6,10,16,20-22,25,37-38H,5,7-9,11-15H2,(H2,31,32,33)/t20-,21-,22-,25-/m1/s1
InChIKeyHFLLFIYRCMQZQX-NMOFPLQQSA-N
XLogP2.19
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.59
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (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 with MolForge

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Related Compounds

(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,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-[[8-(furan-3-ylmethyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130419243
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(5-oxa-2,8-diazaspiro[3.5]nonan-8-ylmethyl)oxolane-3,4-diol
CID 130418774
7-[(2R,5S)-5-[[3,3-difluoro-8-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolan-2-yl]pyrrolo[2,1-f][1,2,4]triazin-4-amine;propane-2,2-diol
CID 145365080
[(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
(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,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[2-(3H-cyclopenta[b]quinolin-6-yl)ethyl]oxolane-3,4-diol
CID 164951864
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
[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
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Nc1ncnc2c1ccn2[C@@H]1O[C@H](CN2CC(F)(F)CC23CCN(CCc2ccc(F)cc2)CC3)[C@@H](O)[C@H]1O.
What is the InChIKey of (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?
The InChIKey is HFLLFIYRCMQZQX-NMOFPLQQSA-N. The full InChI is InChI=1S/C27H33F3N6O3/c28-18-3-1-17(2-4-18)5-9-34-11-7-26(8-12-34)14-27(29,30)15-35(26)13-20-21(37)22(38)25(39-20)36-10-6-19-23(31)32-16-33-24(19)36/h1-4,6,10,16,20-22,25,37-38H,5,7-9,11-15H2,(H2,31,32,33)/t20-,21-,22-,25-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 546.59 g/mol, XLogP of 2.19, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 130418984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).