(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

C24H36F2N6O3 — CID 130418991

IUPAC(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
SMILESCC(C)CCN1CCC2(CC1)CC(F)(F)CN2C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H36F2N6O3/c1-15(2)3-7-30-9-5-23(6-10-30)12-24(25,26)13-31(23)11-17-18(33)19(34)22(35-17)32-8-4-16-20(27)28-14-29-21(16)32/h4,8,14-15,17-19,22,33-34H,3,5-7,9-13H2,1-2H3,(H2,27,28,29)/t17-,18-,19-,22-/m1/s1
InChIKeyFGRFFLYRGPGJOR-JPAWQOSXSA-N
MW494.59 g/mol
LogP1.85
Rot. Bonds6

About (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

(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 (PubChem CID 130418991) has the molecular formula C24H36F2N6O3 and a molecular weight of 494.59 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[[3,3-difluoro-8-(3-methylbutyl)-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-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
PubChem CID130418991
Molecular FormulaC24H36F2N6O3
Molecular Weight494.59 g/mol
Exact Mass494.28
IUPAC Name(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
SMILESCC(C)CCN1CCC2(CC1)CC(F)(F)CN2C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C24H36F2N6O3/c1-15(2)3-7-30-9-5-23(6-10-30)12-24(25,26)13-31(23)11-17-18(33)19(34)22(35-17)32-8-4-16-20(27)28-14-29-21(16)32/h4,8,14-15,17-19,22,33-34H,3,5-7,9-13H2,1-2H3,(H2,27,28,29)/t17-,18-,19-,22-/m1/s1
InChIKeyFGRFFLYRGPGJOR-JPAWQOSXSA-N
XLogP1.85
TPSA112.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.59
LogP ≤ 51.85
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-(3-methylbutyl)-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-[2-(4-fluorophenyl)ethyl]-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol
CID 130418984
[(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,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
(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)-2-[(3,3-difluoro-8-methyl-1,8-diazaspiro[4.5]decan-1-yl)methyl]-5-[4-[(E)-dimethylaminomethylideneamino]pyrrolo[2,3-d]pyrimidin-7-yl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 130418596
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
propan-2-yl 2-amino-4-[[(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
CID 512696
[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
[1-[(3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]-2-methylpropan-2-yl]oxy-propan-2-ylphosphinic acid
CID 149147704
methyl 2-amino-4-[[(2S,3S,4R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoate
CID 46876659
(2S,3S,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,4-dihydroxy-N-(1-methylpiperidin-4-yl)oxolane-2-carboxamide
CID 167007198

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-(3-methylbutyl)-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-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol (CID 130418991) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)CCN1CCC2(CC1)CC(F)(F)CN2C[C@H]1O[C@@H](n2ccc3c(N)ncnc32)[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-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol?
The InChIKey is FGRFFLYRGPGJOR-JPAWQOSXSA-N. The full InChI is InChI=1S/C24H36F2N6O3/c1-15(2)3-7-30-9-5-23(6-10-30)12-24(25,26)13-31(23)11-17-18(33)19(34)22(35-17)32-8-4-16-20(27)28-14-29-21(16)32/h4,8,14-15,17-19,22,33-34H,3,5-7,9-13H2,1-2H3,(H2,27,28,29)/t17-,18-,19-,22-/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-(3-methylbutyl)-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-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol has a molecular weight of 494.59 g/mol, XLogP of 1.85, 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-(3-methylbutyl)-1,8-diazaspiro[4.5]decan-1-yl]methyl]oxolane-3,4-diol is sourced from PubChem (CID 130418991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).