1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one

C29H28ClFN6O2 — CID 134290342

About 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (PubChem CID 134290342) has the molecular formula C29H28ClFN6O2 and a molecular weight of 547.03 g/mol. Its IUPAC name is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
• PubChem CID: 134290342
• Molecular Formula: C29H28ClFN6O2
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.19
• IUPAC Name: 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
• SMILES: COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O
• InChI: InChI=1S/C29H28ClFN6O2/c1-15-7-9-21(37-18(4)26-16(2)34-35-17(3)27(26)19(37)5)12-24(15)32-29-33-28(38)25(39-6)14-36(29)13-20-8-10-23(31)22(30)11-20/h7-12,14H,13H2,1-6H3,(H,32,33,38)
• InChIKey: MXWAPKSROGNETG-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 86.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?

The IUPAC name of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (CID 134290342) is 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one.

What is the SMILES notation for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?

The canonical SMILES for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one is COc1cn(Cc2ccc(F)c(Cl)c2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O.

What is the InChIKey of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?

The InChIKey is MXWAPKSROGNETG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28ClFN6O2/c1-15-7-9-21(37-18(4)26-16(2)34-35-17(3)27(26)19(37)5)12-24(15)32-29-33-28(38)25(39-6)14-36(29)13-20-8-10-23(31)22(30)11-20/h7-12,14H,13H2,1-6H3,(H,32,33,38).

What are the key properties of 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one?

1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one has a molecular weight of 547.03 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3-chloro-4-fluorophenyl)methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one is sourced from PubChem (CID 134290342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).