[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

C31H29ClFN5O5 — CID 174224786

IUPAC[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4CCCCC4c4ccccc4F)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C31H29ClFN5O5/c1-18-25(17-41-30(40)20-10-4-3-5-11-20)43-29(26(18)42-19(2)39)38-28-22(16-34-38)27(35-31(32)36-28)37-15-9-8-14-24(37)21-12-6-7-13-23(21)33/h3-7,10-13,16,24-26,29H,1,8-9,14-15,17H2,2H3/t24?,25-,26-,29-/m1/s1
InChIKeyTTYJRTRNPUVZEZ-LKUIDAKASA-N
MW606.05 g/mol
LogP5.59
Rot. Bonds7

About [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate

[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (PubChem CID 174224786) has the molecular formula C31H29ClFN5O5 and a molecular weight of 606.05 g/mol. Its IUPAC name is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
PubChem CID174224786
Molecular FormulaC31H29ClFN5O5
Molecular Weight606.05 g/mol
Exact Mass605.18
IUPAC Name[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate
SMILESC=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4CCCCC4c4ccccc4F)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1
InChIInChI=1S/C31H29ClFN5O5/c1-18-25(17-41-30(40)20-10-4-3-5-11-20)43-29(26(18)42-19(2)39)38-28-22(16-34-38)27(35-31(32)36-28)37-15-9-8-14-24(37)21-12-6-7-13-23(21)33/h3-7,10-13,16,24-26,29H,1,8-9,14-15,17H2,2H3/t24?,25-,26-,29-/m1/s1
InChIKeyTTYJRTRNPUVZEZ-LKUIDAKASA-N
XLogP5.59
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500606.05
LogP ≤ 55.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate with MolForge

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Related Compounds

Methyl 3-(1-methyl-4-morpholin-4-ylpyrazolo[5,4-d]pyrimidin-6-yl)benzoate
CID 70702030
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-[5-cyano-4-(1,2,4-triazol-1-yl)pyrrolo[2,3-d]triazin-7-yl]tetrahydrofuran-2-yl]methyl benzoate
CID 5278275
[(2R,3R,4R,5R)-5-[4-[amino(methyl)amino]-5-cyano-pyrrolo[2,3-d]triazin-7-yl]-3,4-dibenzoyloxy-tetrahydrofuran-2-yl]methyl benzoate
CID 5278283
4-Chloro-5-fluoro-7-(2,3,5-tri-O-benzoyl-beta-D-ribofuranosyl)-7H-pyrrolo[2.3-d]pyrimidine
CID 11157824
[(2R,3S,5S)-3-(4-methylbenzoyl)oxy-5-([1,2,4]triazolo[4,3-a]pyrimidin-3-yl)oxolan-2-yl]methyl 4-methylbenzoate
CID 2818451
[(2R,3R,4R,5R)-3,4-dibenzoyloxy-5-(5-fluoro-4-phenylpyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 44627044
[(2R,4S,5R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)oxolan-2-yl]methyl benzoate
CID 57818407
[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate
CID 58514379
[(2R)-1-([1,2,4]triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 4-fluorobenzoate
CID 58514411
[(2R,3R,4R)-3,4-dibenzoyloxy-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-methyloxolan-2-yl]methyl benzoate
CID 59645180
[(2R,3R,4R,5R)-5-(4-chloro-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-3,4-bis[(4-methylbenzoyl)oxy]oxolan-2-yl]methyl 4-methylbenzoate
CID 59842221
[1-([1,2,4]Triazolo[1,5-a]pyrimidin-7-yl)pyrrolidin-2-yl]methyl 3-fluorobenzoate
CID 66995464

Frequently Asked Questions

What is the IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate (CID 174224786) is [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is C=C1[C@@H](OC(C)=O)[C@H](n2ncc3c(N4CCCCC4c4ccccc4F)nc(Cl)nc32)O[C@@H]1COC(=O)c1ccccc1.
What is the InChIKey of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
The InChIKey is TTYJRTRNPUVZEZ-LKUIDAKASA-N. The full InChI is InChI=1S/C31H29ClFN5O5/c1-18-25(17-41-30(40)20-10-4-3-5-11-20)43-29(26(18)42-19(2)39)38-28-22(16-34-38)27(35-31(32)36-28)37-15-9-8-14-24(37)21-12-6-7-13-23(21)33/h3-7,10-13,16,24-26,29H,1,8-9,14-15,17H2,2H3/t24?,25-,26-,29-/m1/s1.
What are the key properties of [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate?
[(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate has a molecular weight of 606.05 g/mol, XLogP of 5.59, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4R,5R)-4-acetyloxy-5-[6-chloro-4-[2-(2-fluorophenyl)piperidin-1-yl]pyrazolo[5,4-d]pyrimidin-1-yl]-3-methylideneoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 174224786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).