(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

C20H21N7O4 — CID 57254728

IUPAC(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
SMILESCOc1ccc(-c2nn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ncc[nH]4)c23)cc1
InChIInChI=1S/C20H21N7O4/c1-10-15(28)16(29)19(31-10)27-18-13(14(26-27)11-3-5-12(30-2)6-4-11)17(23-9-24-18)25-20-21-7-8-22-20/h3-10,15-16,19,28-29H,1-2H3,(H2,21,22,23,24,25)/t10-,15-,16-,19-/m1/s1
InChIKeyOPRUBUPIIFVPFI-YOSASSMQSA-N
MW423.43 g/mol
LogP1.61
Rot. Bonds5

About (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

(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 (PubChem CID 57254728) has the molecular formula C20H21N7O4 and a molecular weight of 423.43 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID57254728
Molecular FormulaC20H21N7O4
Molecular Weight423.43 g/mol
Exact Mass423.17
IUPAC Name(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
SMILESCOc1ccc(-c2nn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ncc[nH]4)c23)cc1
InChIInChI=1S/C20H21N7O4/c1-10-15(28)16(29)19(31-10)27-18-13(14(26-27)11-3-5-12(30-2)6-4-11)17(23-9-24-18)25-20-21-7-8-22-20/h3-10,15-16,19,28-29H,1-2H3,(H2,21,22,23,24,25)/t10-,15-,16-,19-/m1/s1
InChIKeyOPRUBUPIIFVPFI-YOSASSMQSA-N
XLogP1.61
TPSA143.23 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.43
LogP ≤ 51.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COc1ccc(-c2nn([C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)c3ncnc(Nc4ncc[nH]4)c23)cc1.
What is the InChIKey of (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?
The InChIKey is OPRUBUPIIFVPFI-YOSASSMQSA-N. The full InChI is InChI=1S/C20H21N7O4/c1-10-15(28)16(29)19(31-10)27-18-13(14(26-27)11-3-5-12(30-2)6-4-11)17(23-9-24-18)25-20-21-7-8-22-20/h3-10,15-16,19,28-29H,1-2H3,(H2,21,22,23,24,25)/t10-,15-,16-,19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 423.43 g/mol, XLogP of 1.61, 5 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 57254728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).