[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

C32H24F3N5O7 — CID 134500447

IUPAC[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H24F3N5O7/c33-32(34,35)25-22-26(36)37-17-38-27(22)40(39-25)28-24(47-31(43)20-14-8-3-9-15-20)23(46-30(42)19-12-6-2-7-13-19)21(45-28)16-44-29(41)18-10-4-1-5-11-18/h1-15,17,21,23-24,28H,16H2,(H2,36,37,38)/t21-,23-,24-,28-/m1/s1
InChIKeyXNWZFSKMDHFCCE-WBMMKZCBSA-N
MW647.57 g/mol
LogP4.63
Rot. Bonds8

About [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate

[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (PubChem CID 134500447) has the molecular formula C32H24F3N5O7 and a molecular weight of 647.57 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
PubChem CID134500447
Molecular FormulaC32H24F3N5O7
Molecular Weight647.57 g/mol
Exact Mass647.16
IUPAC Name[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate
SMILESNc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1
InChIInChI=1S/C32H24F3N5O7/c33-32(34,35)25-22-26(36)37-17-38-27(22)40(39-25)28-24(47-31(43)20-14-8-3-9-15-20)23(46-30(42)19-12-6-2-7-13-19)21(45-28)16-44-29(41)18-10-4-1-5-11-18/h1-15,17,21,23-24,28H,16H2,(H2,36,37,38)/t21-,23-,24-,28-/m1/s1
InChIKeyXNWZFSKMDHFCCE-WBMMKZCBSA-N
XLogP4.63
TPSA157.75 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.57
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate (CID 134500447) is [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is Nc1ncnc2c1c(C(F)(F)F)nn2[C@@H]1O[C@H](COC(=O)c2ccccc2)[C@@H](OC(=O)c2ccccc2)[C@H]1OC(=O)c1ccccc1.
What is the InChIKey of [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
The InChIKey is XNWZFSKMDHFCCE-WBMMKZCBSA-N. The full InChI is InChI=1S/C32H24F3N5O7/c33-32(34,35)25-22-26(36)37-17-38-27(22)40(39-25)28-24(47-31(43)20-14-8-3-9-15-20)23(46-30(42)19-12-6-2-7-13-19)21(45-28)16-44-29(41)18-10-4-1-5-11-18/h1-15,17,21,23-24,28H,16H2,(H2,36,37,38)/t21-,23-,24-,28-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate?
[(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate has a molecular weight of 647.57 g/mol, XLogP of 4.63, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-5-[4-amino-3-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dibenzoyloxyoxolan-2-yl]methyl benzoate is sourced from PubChem (CID 134500447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).