[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

C28H28ClN5O6 — CID 142587047

About [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate

[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (PubChem CID 142587047) has the molecular formula C28H28ClN5O6 and a molecular weight of 566.01 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

Molecular Properties

• Compound Name: [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
• PubChem CID: 142587047
• Molecular Formula: C28H28ClN5O6
• Molecular Weight: 566.01 g/mol
• Exact Mass: 565.17
• IUPAC Name: [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ncc2c(NCc3ccccc3Cl)nc(CO)nc21
• InChI: InChI=1S/C28H28ClN5O6/c1-28(2)39-22-20(15-37-27(36)16-8-4-3-5-9-16)38-26(23(22)40-28)34-25-18(13-31-34)24(32-21(14-35)33-25)30-12-17-10-6-7-11-19(17)29/h3-11,13,20,22-23,26,35H,12,14-15H2,1-2H3,(H,30,32,33)/t20-,22-,23-,26-/m1/s1
• InChIKey: PGWBKODVRRABNN-HUBRGWSESA-N
• XLogP: 3.86
• TPSA: 129.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.01
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?

The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate (CID 142587047) is [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate.

What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?

The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is CC1(C)O[C@@H]2[C@H](O1)[C@@H](COC(=O)c1ccccc1)O[C@H]2n1ncc2c(NCc3ccccc3Cl)nc(CO)nc21.

What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?

The InChIKey is PGWBKODVRRABNN-HUBRGWSESA-N. The full InChI is InChI=1S/C28H28ClN5O6/c1-28(2)39-22-20(15-37-27(36)16-8-4-3-5-9-16)38-26(23(22)40-28)34-25-18(13-31-34)24(32-21(14-35)33-25)30-12-17-10-6-7-11-19(17)29/h3-11,13,20,22-23,26,35H,12,14-15H2,1-2H3,(H,30,32,33)/t20-,22-,23-,26-/m1/s1.

What are the key properties of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate?

[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate has a molecular weight of 566.01 g/mol, XLogP of 3.86, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(hydroxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate is sourced from PubChem (CID 142587047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).