(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol

C23H23N5O4 — CID 67639634

IUPAC(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
SMILESCOc1ccc(-c2nn([C@@H]3O[C@@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccccc4)c23)cc1
InChIInChI=1S/C23H23N5O4/c1-13-19(29)20(30)23(32-13)28-22-17(18(27-28)14-8-10-16(31-2)11-9-14)21(24-12-25-22)26-15-6-4-3-5-7-15/h3-13,19-20,23,29-30H,1-2H3,(H,24,25,26)/t13-,19+,20+,23+/m0/s1
InChIKeyASKLYCWUEYNTCZ-LLJRXWLJSA-N
MW433.47 g/mol
LogP2.88
Rot. Bonds5

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

(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol (PubChem CID 67639634) has the molecular formula C23H23N5O4 and a molecular weight of 433.47 g/mol. Its IUPAC name is (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
PubChem CID67639634
Molecular FormulaC23H23N5O4
Molecular Weight433.47 g/mol
Exact Mass433.18
IUPAC Name(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol
SMILESCOc1ccc(-c2nn([C@@H]3O[C@@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccccc4)c23)cc1
InChIInChI=1S/C23H23N5O4/c1-13-19(29)20(30)23(32-13)28-22-17(18(27-28)14-8-10-16(31-2)11-9-14)21(24-12-25-22)26-15-6-4-3-5-7-15/h3-13,19-20,23,29-30H,1-2H3,(H,24,25,26)/t13-,19+,20+,23+/m0/s1
InChIKeyASKLYCWUEYNTCZ-LLJRXWLJSA-N
XLogP2.88
TPSA114.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol (CID 67639634) is (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol is COc1ccc(-c2nn([C@@H]3O[C@@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ccccc4)c23)cc1.
What is the InChIKey of (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol?
The InChIKey is ASKLYCWUEYNTCZ-LLJRXWLJSA-N. The full InChI is InChI=1S/C23H23N5O4/c1-13-19(29)20(30)23(32-13)28-22-17(18(27-28)14-8-10-16(31-2)11-9-14)21(24-12-25-22)26-15-6-4-3-5-7-15/h3-13,19-20,23,29-30H,1-2H3,(H,24,25,26)/t13-,19+,20+,23+/m0/s1.
What are the key properties of (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol has a molecular weight of 433.47 g/mol, XLogP of 2.88, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5S)-2-[4-anilino-3-(4-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 67639634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).