[(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

C28H42F2N6O5 — CID 155122235

IUPAC[(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
SMILESCC(C)C(=O)O[C@H]1[C@@H](OC(O)C(C)C)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1CN1CC(F)(F)CC12CCN(C)CC2
InChIInChI=1S/C28H42F2N6O5/c1-16(2)25(37)40-20-19(12-35-14-28(29,30)13-27(35)7-10-34(5)11-8-27)39-24(21(20)41-26(38)17(3)4)36-9-6-18-22(31)32-15-33-23(18)36/h6,9,15-17,19-21,24,26,38H,7-8,10-14H2,1-5H3,(H2,31,32,33)/t19-,20-,21-,24-,26?/m1/s1
InChIKeyRFPNKZBUOPWBRE-RWLSYODJSA-N
MW580.68 g/mol
LogP2.64
Rot. Bonds8

About [(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

[(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 (PubChem CID 155122235) has the molecular formula C28H42F2N6O5 and a molecular weight of 580.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID155122235
Molecular FormulaC28H42F2N6O5
Molecular Weight580.68 g/mol
Exact Mass580.32
IUPAC Name[(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
SMILESCC(C)C(=O)O[C@H]1[C@@H](OC(O)C(C)C)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1CN1CC(F)(F)CC12CCN(C)CC2
InChIInChI=1S/C28H42F2N6O5/c1-16(2)25(37)40-20-19(12-35-14-28(29,30)13-27(35)7-10-34(5)11-8-27)39-24(21(20)41-26(38)17(3)4)36-9-6-18-22(31)32-15-33-23(18)36/h6,9,15-17,19-21,24,26,38H,7-8,10-14H2,1-5H3,(H2,31,32,33)/t19-,20-,21-,24-,26?/m1/s1
InChIKeyRFPNKZBUOPWBRE-RWLSYODJSA-N
XLogP2.64
TPSA128.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.68
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[(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
(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-[[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,4S,5S)-5-(4-aminopyrrolo[2,1-f][1,2,4]triazin-7-yl)-2-[(3,3-difluoro-1,8-diazaspiro[4.5]decan-1-yl)methyl]-4-(2-methylpropanoyloxy)oxolan-3-yl] 2-methylpropanoate
CID 130418970
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
[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
[5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxy-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 75060514
(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
7-[(2R,3R,4R,5R)-3,4-diethoxy-5-ethyloxolan-2-yl]pyrrolo[2,3-d]pyrimidin-4-amine
CID 163819918
[(3R,4R,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-ethynyl-4-hydroxyoxolan-3-yl] 2-methylpropanoate
CID 89101634
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

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(C)C(=O)O[C@H]1[C@@H](OC(O)C(C)C)[C@H](n2ccc3c(N)ncnc32)O[C@@H]1CN1CC(F)(F)CC12CCN(C)CC2.
What is the InChIKey of [(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?
The InChIKey is RFPNKZBUOPWBRE-RWLSYODJSA-N. The full InChI is InChI=1S/C28H42F2N6O5/c1-16(2)25(37)40-20-19(12-35-14-28(29,30)13-27(35)7-10-34(5)11-8-27)39-24(21(20)41-26(38)17(3)4)36-9-6-18-22(31)32-15-33-23(18)36/h6,9,15-17,19-21,24,26,38H,7-8,10-14H2,1-5H3,(H2,31,32,33)/t19-,20-,21-,24-,26?/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 580.68 g/mol, XLogP of 2.64, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 155122235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).