[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol

C26H32ClN5O6 — CID 155254782

IUPAC[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NCc3ccccc3Cl)nc(COC3CCCCO3)nc21
InChIInChI=1S/C26H32ClN5O6/c1-26(2)37-21-18(13-33)36-25(22(21)38-26)32-24-16(12-29-32)23(28-11-15-7-3-4-8-17(15)27)30-19(31-24)14-35-20-9-5-6-10-34-20/h3-4,7-8,12,18,20-22,25,33H,5-6,9-11,13-14H2,1-2H3,(H,28,30,31)/t18-,20?,21-,22-,25-/m1/s1
InChIKeyHGQWUQNIRJJVKW-QUECWLRNSA-N
MW546.02 g/mol
LogP3.54
Rot. Bonds8

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

[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (PubChem CID 155254782) has the molecular formula C26H32ClN5O6 and a molecular weight of 546.02 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
PubChem CID155254782
Molecular FormulaC26H32ClN5O6
Molecular Weight546.02 g/mol
Exact Mass545.20
IUPAC Name[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
SMILESCC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NCc3ccccc3Cl)nc(COC3CCCCO3)nc21
InChIInChI=1S/C26H32ClN5O6/c1-26(2)37-21-18(13-33)36-25(22(21)38-26)32-24-16(12-29-32)23(28-11-15-7-3-4-8-17(15)27)30-19(31-24)14-35-20-9-5-6-10-34-20/h3-4,7-8,12,18,20-22,25,33H,5-6,9-11,13-14H2,1-2H3,(H,28,30,31)/t18-,20?,21-,22-,25-/m1/s1
InChIKeyHGQWUQNIRJJVKW-QUECWLRNSA-N
XLogP3.54
TPSA122.01 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.02
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol (CID 155254782) is [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NCc3ccccc3Cl)nc(COC3CCCCO3)nc21.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
The InChIKey is HGQWUQNIRJJVKW-QUECWLRNSA-N. The full InChI is InChI=1S/C26H32ClN5O6/c1-26(2)37-21-18(13-33)36-25(22(21)38-26)32-24-16(12-29-32)23(28-11-15-7-3-4-8-17(15)27)30-19(31-24)14-35-20-9-5-6-10-34-20/h3-4,7-8,12,18,20-22,25,33H,5-6,9-11,13-14H2,1-2H3,(H,28,30,31)/t18-,20?,21-,22-,25-/m1/s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol?
[(3aR,4R,6R,6aR)-4-[4-[(2-chlorophenyl)methylamino]-6-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol has a molecular weight of 546.02 g/mol, XLogP of 3.54, 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-(oxan-2-yloxymethyl)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol is sourced from PubChem (CID 155254782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).