[(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid

C38H44BCl3N8O10 — CID 167576108

About [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid

[(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid (PubChem CID 167576108) has the molecular formula C38H44BCl3N8O10 and a molecular weight of 889.99 g/mol. Its IUPAC name is [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid.

Molecular Properties

• Compound Name: [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid
• PubChem CID: 167576108
• Molecular Formula: C38H44BCl3N8O10
• Molecular Weight: 889.99 g/mol
• Exact Mass: 888.23
• IUPAC Name: [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid
• SMILES: CC[C@H]1O[C@@H](n2ncc3c(-c4ccc(C)o4)nc(Cl)nc32)C(OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)C(OC(C)=O)[C@@H]1C.Cc1ccc(B(O)O)o1
• InChI: InChI=1S/C19H21ClN4O4.C14H16Cl2N4O3.C5H7BO3/c1-5-13-10(3)16(27-11(4)25)18(28-13)24-17-12(8-21-24)15(22-19(20)23-17)14-7-6-9(2)26-14;1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12;1-4-2-3-5(9-4)6(7)8/h6-8,10,13,16,18H,5H2,1-4H3;5-6,9-10,13H,4H2,1-3H3;2-3,7-8H,1H3/t10-,13-,16?,18-;6-,9-,10?,13-;/m11./s1
• InChIKey: GOAJMKLJZYXSEZ-WEWYJXSISA-N
• XLogP: 6.20
• TPSA: 225.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 18
• Rotatable Bonds: 8
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	889.99
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid?

The IUPAC name of [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid (CID 167576108) is [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid.

What is the SMILES notation for [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid?

The canonical SMILES for [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid is CC[C@H]1O[C@@H](n2ncc3c(-c4ccc(C)o4)nc(Cl)nc32)C(OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)C(OC(C)=O)[C@@H]1C.Cc1ccc(B(O)O)o1.

What is the InChIKey of [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid?

The InChIKey is GOAJMKLJZYXSEZ-WEWYJXSISA-N. The full InChI is InChI=1S/C19H21ClN4O4.C14H16Cl2N4O3.C5H7BO3/c1-5-13-10(3)16(27-11(4)25)18(28-13)24-17-12(8-21-24)15(22-19(20)23-17)14-7-6-9(2)26-14;1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12;1-4-2-3-5(9-4)6(7)8/h6-8,10,13,16,18H,5H2,1-4H3;5-6,9-10,13H,4H2,1-3H3;2-3,7-8H,1H3/t10-,13-,16?,18-;6-,9-,10?,13-;/m11./s1.

What are the key properties of [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid?

[(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid has a molecular weight of 889.99 g/mol, XLogP of 6.20, 8 rotatable bonds, 2 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4R,5R)-2-[6-chloro-4-(5-methylfuran-2-yl)pyrazolo[3,4-d]pyrimidin-1-yl]-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;(5-methylfuran-2-yl)boronic acid is sourced from PubChem (CID 167576108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).