(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

C₂₅H₂₁Cl₂N₅O₅S — CID 139500184

About (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one

(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (PubChem CID 139500184) has the molecular formula C₂₅H₂₁Cl₂N₅O₅S and a molecular weight of 574.45 g/mol. Its IUPAC name is (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

Molecular Properties

• Compound Name: (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• PubChem CID: 139500184
• Molecular Formula: C₂₅H₂₁Cl₂N₅O₅S
• Molecular Weight: 574.45 g/mol
• Exact Mass: 573.06
• IUPAC Name: (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one
• SMILES: COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2cc4c(cc2Cl)OCO4)C3=O)c(OC)n1
• InChI: InChI=1S/C25H21Cl2N5O5S/c1-11(2)31-21-19(29-22(31)12-9-28-25(35-4)30-23(12)34-3)24(33)32(20(21)17-5-6-18(27)38-17)14-8-16-15(7-13(14)26)36-10-37-16/h5-9,11,20H,10H2,1-4H3/t20-/m0/s1
• InChIKey: JZYMOIFOKLJNGS-FQEVSTJZSA-N
• XLogP: 5.78
• TPSA: 100.83 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.45
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The IUPAC name of (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one (CID 139500184) is (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one.

What is the SMILES notation for (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The canonical SMILES for (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is COc1ncc(-c2nc3c(n2C(C)C)[C@H](c2ccc(Cl)s2)N(c2cc4c(cc2Cl)OCO4)C3=O)c(OC)n1.

What is the InChIKey of (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

The InChIKey is JZYMOIFOKLJNGS-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H21Cl2N5O5S/c1-11(2)31-21-19(29-22(31)12-9-28-25(35-4)30-23(12)34-3)24(33)32(20(21)17-5-6-18(27)38-17)14-8-16-15(7-13(14)26)36-10-37-16/h5-9,11,20H,10H2,1-4H3/t20-/m0/s1.

What are the key properties of (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one?

(4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one has a molecular weight of 574.45 g/mol, XLogP of 5.78, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-(6-chloro-1,3-benzodioxol-5-yl)-4-(5-chlorothiophen-2-yl)-2-(2,4-dimethoxypyrimidin-5-yl)-3-propan-2-yl-4H-pyrrolo[3,4-d]imidazol-6-one is sourced from PubChem (CID 139500184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 139500184 — identifiers, structure, computed properties (public domain)

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