(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

C23H22FN5O5 — CID 57167769

IUPAC(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1
InChIInChI=1S/C23H22FN5O5/c1-33-15-8-2-12(3-9-15)18-17-21(27-14-6-4-13(24)5-7-14)25-11-26-22(17)29(28-18)23-20(32)19(31)16(10-30)34-23/h2-9,11,16,19-20,23,30-32H,10H2,1H3,(H,25,26,27)/t16-,19+,20+,23-/m1/s1
InChIKeyGQANQBJXJKUACW-KNLNXMFASA-N
MW467.46 g/mol
LogP2.00
Rot. Bonds6

About (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol

(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (PubChem CID 57167769) has the molecular formula C23H22FN5O5 and a molecular weight of 467.46 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
PubChem CID57167769
Molecular FormulaC23H22FN5O5
Molecular Weight467.46 g/mol
Exact Mass467.16
IUPAC Name(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
SMILESCOc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1
InChIInChI=1S/C23H22FN5O5/c1-33-15-8-2-12(3-9-15)18-17-21(27-14-6-4-13(24)5-7-14)25-11-26-22(17)29(28-18)23-20(32)19(31)16(10-30)34-23/h2-9,11,16,19-20,23,30-32H,10H2,1H3,(H,25,26,27)/t16-,19+,20+,23-/m1/s1
InChIKeyGQANQBJXJKUACW-KNLNXMFASA-N
XLogP2.00
TPSA134.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.46
LogP ≤ 52.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 67639634
(2R,3R,4S,5R)-2-[4-(1H-imidazol-2-ylamino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
CID 57254728
(2R,3S,4R,5S)-2-(4-anilino-3-phenylpyrazolo[3,4-d]pyrimidin-1-yl)-5-(chloromethyl)oxolane-3,4-diol
CID 57074078
4-[[1-[(2R,3S,4R,5R)-5-(aminomethyl)-3,4-dihydroxyoxolan-2-yl]-3-phenylpyrazolo[3,4-d]pyrimidin-4-yl]amino]benzonitrile
CID 57226005
(2R,3R,4S,5R)-2-[4-anilino-5-(2-methoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 57123360
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(4-phenoxyanilino)purin-9-yl]oxolane-3,4-diol
CID 101388306
(2R,3S,5R)-2-(hydroxymethyl)-5-[6-(4-methoxyanilino)purin-9-yl]oxolan-3-ol
CID 11164166
(2R,3S,4S,5R)-2-(hydroxymethyl)-5-[6-[(4-methoxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121398032
(2R,3R,4S,5R)-2-[4-amino-3-(4-chloro-3-methylphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 164625228
2-(hydroxymethyl)-5-[4-[4-(trifluoromethoxy)anilino]pyrrolo[2,3-d]pyrimidin-7-yl]oxolane-3,4-diol
CID 42633857
(2R,3R,4S,5R)-2-[6-(4-hydroxyanilino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 141300338
2-[4-(4-fluoroanilino)-5-phenylpyrrolo[2,3-d]pyrimidin-7-yl]-5-methyloxolane-3,4-diol
CID 54091951

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol (CID 57167769) is (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is COc1ccc(-c2nn([C@@H]3O[C@H](CO)[C@H](O)[C@@H]3O)c3ncnc(Nc4ccc(F)cc4)c23)cc1.
What is the InChIKey of (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
The InChIKey is GQANQBJXJKUACW-KNLNXMFASA-N. The full InChI is InChI=1S/C23H22FN5O5/c1-33-15-8-2-12(3-9-15)18-17-21(27-14-6-4-13(24)5-7-14)25-11-26-22(17)29(28-18)23-20(32)19(31)16(10-30)34-23/h2-9,11,16,19-20,23,30-32H,10H2,1H3,(H,25,26,27)/t16-,19+,20+,23-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol?
(2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol has a molecular weight of 467.46 g/mol, XLogP of 2.00, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[4-(4-fluoroanilino)-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol is sourced from PubChem (CID 57167769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).