6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one

C26H25Cl2FN8O3 — CID 129012625

About 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one

6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one (PubChem CID 129012625) has the molecular formula C26H25Cl2FN8O3 and a molecular weight of 587.44 g/mol. Its IUPAC name is 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one.

Molecular Properties

• Compound Name: 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one
• PubChem CID: 129012625
• Molecular Formula: C26H25Cl2FN8O3
• Molecular Weight: 587.44 g/mol
• Exact Mass: 586.14
• IUPAC Name: 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one
• SMILES: COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)c(F)c1)N(C1=CC(Cl)C=NC1=O)C(=O)N2
• InChI: InChI=1S/C26H25Cl2FN8O3/c1-12(2)36-20-19(13-6-7-16(28)17(29)8-13)37(18-9-14(27)10-30-23(18)38)26(39)33-21(20)32-22(36)15-11-31-25(35(3)4)34-24(15)40-5/h6-12,14,19H,1-5H3,(H,33,39)
• InChIKey: UIJMLXKVXBGQPE-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 117.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.44
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one?

The IUPAC name of 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one (CID 129012625) is 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one.

What is the SMILES notation for 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one?

The canonical SMILES for 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one is COc1nc(N(C)C)ncc1-c1nc2c(n1C(C)C)C(c1ccc(Cl)c(F)c1)N(C1=CC(Cl)C=NC1=O)C(=O)N2.

What is the InChIKey of 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one?

The InChIKey is UIJMLXKVXBGQPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2FN8O3/c1-12(2)36-20-19(13-6-7-16(28)17(29)8-13)37(18-9-14(27)10-30-23(18)38)26(39)33-21(20)32-22(36)15-11-31-25(35(3)4)34-24(15)40-5/h6-12,14,19H,1-5H3,(H,33,39).

What are the key properties of 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one?

6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one has a molecular weight of 587.44 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-3-fluorophenyl)-1-(3-chloro-6-oxo-3H-pyridin-5-yl)-8-[2-(dimethylamino)-4-methoxypyrimidin-5-yl]-7-propan-2-yl-3,6-dihydropurin-2-one is sourced from PubChem (CID 129012625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).