7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

C20H19BrClN3O2 — CID 167462119

About 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (PubChem CID 167462119) has the molecular formula C20H19BrClN3O2 and a molecular weight of 448.75 g/mol. Its IUPAC name is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
• PubChem CID: 167462119
• Molecular Formula: C20H19BrClN3O2
• Molecular Weight: 448.75 g/mol
• Exact Mass: 447.03
• IUPAC Name: 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine
• SMILES: CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)C[C@H]2n1cc(Br)c2c(Cl)ncnc21
• InChI: InChI=1S/C20H19BrClN3O2/c1-20(2)26-16-12(11-6-4-3-5-7-11)8-14(17(16)27-20)25-9-13(21)15-18(22)23-10-24-19(15)25/h3-7,9-10,12,14,16-17H,8H2,1-2H3/t12-,14-,16-,17+/m1/s1
• InChIKey: MIQXBOXGLUDUES-WNOSKKOXSA-N
• XLogP: 5.10
• TPSA: 49.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.75
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?

The IUPAC name of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine (CID 167462119) is 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine.

What is the SMILES notation for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?

The canonical SMILES for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is CC1(C)O[C@@H]2[C@H](O1)[C@@H](c1ccccc1)C[C@H]2n1cc(Br)c2c(Cl)ncnc21.

What is the InChIKey of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?

The InChIKey is MIQXBOXGLUDUES-WNOSKKOXSA-N. The full InChI is InChI=1S/C20H19BrClN3O2/c1-20(2)26-16-12(11-6-4-3-5-7-11)8-14(17(16)27-20)25-9-13(21)15-18(22)23-10-24-19(15)25/h3-7,9-10,12,14,16-17H,8H2,1-2H3/t12-,14-,16-,17+/m1/s1.

What are the key properties of 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine?

7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine has a molecular weight of 448.75 g/mol, XLogP of 5.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(3aS,4R,6R,6aR)-2,2-dimethyl-6-phenyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-4-yl]-5-bromo-4-chloropyrrolo[2,3-d]pyrimidine is sourced from PubChem (CID 167462119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).