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

C29H29ClFN7O2 — CID 145173630

About 1-[[3-chloro-4-(fluoroamino)phenyl]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-(fluoroamino)phenyl]methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (PubChem CID 145173630) has the molecular formula C29H29ClFN7O2 and a molecular weight of 562.05 g/mol. Its IUPAC name is 1-[[3-chloro-4-(fluoroamino)phenyl]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-(fluoroamino)phenyl]methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one
• PubChem CID: 145173630
• Molecular Formula: C29H29ClFN7O2
• Molecular Weight: 562.05 g/mol
• Exact Mass: 561.21
• IUPAC Name: 1-[[3-chloro-4-(fluoroamino)phenyl]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(NF)c(Cl)c2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O
• InChI: InChI=1S/C29H29ClFN7O2/c1-15-7-9-21(38-18(4)26-16(2)35-36-17(3)27(26)19(38)5)12-24(15)32-29-33-28(39)25(40-6)14-37(29)13-20-8-10-23(34-31)22(30)11-20/h7-12,14,34H,13H2,1-6H3,(H,32,33,39)
• InChIKey: ZGJVVCNNRZJSKS-UHFFFAOYSA-N
• XLogP: 6.27
• TPSA: 98.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.05
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[[3-chloro-4-(fluoroamino)phenyl]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-(fluoroamino)phenyl]methyl]-5-methoxy-2-[2-methyl-5-(1,4,5,7-tetramethylpyrrolo[3,4-d]pyridazin-6-yl)anilino]pyrimidin-4-one (CID 145173630) is 1-[[3-chloro-4-(fluoroamino)phenyl]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-(fluoroamino)phenyl]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-(fluoroamino)phenyl]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(NF)c(Cl)c2)c(Nc2cc(-n3c(C)c4c(C)nnc(C)c4c3C)ccc2C)nc1=O.

What is the InChIKey of 1-[[3-chloro-4-(fluoroamino)phenyl]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 ZGJVVCNNRZJSKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29ClFN7O2/c1-15-7-9-21(38-18(4)26-16(2)35-36-17(3)27(26)19(38)5)12-24(15)32-29-33-28(39)25(40-6)14-37(29)13-20-8-10-23(34-31)22(30)11-20/h7-12,14,34H,13H2,1-6H3,(H,32,33,39).

What are the key properties of 1-[[3-chloro-4-(fluoroamino)phenyl]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-(fluoroamino)phenyl]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 562.05 g/mol, XLogP of 6.27, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-chloro-4-(fluoroamino)phenyl]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 145173630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).