2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one

C21H18F3N5O2 — CID 145412269

About 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one

2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one (PubChem CID 145412269) has the molecular formula C21H18F3N5O2 and a molecular weight of 429.40 g/mol. Its IUPAC name is 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one
• PubChem CID: 145412269
• Molecular Formula: C21H18F3N5O2
• Molecular Weight: 429.40 g/mol
• Exact Mass: 429.14
• IUPAC Name: 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one
• SMILES: COc1ccc(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)C(C)=NC3)c(C)n1
• InChI: InChI=1S/C21H18F3N5O2/c1-10-16(4-5-17(26-10)31-3)27-21-28-20(30)13-8-25-11(2)19(13)29(21)9-12-6-14(22)18(24)15(23)7-12/h4-7H,8-9H2,1-3H3,(H,27,28,30)
• InChIKey: ILGSTHPFXOLNCY-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 81.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.40
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one?

The IUPAC name of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one (CID 145412269) is 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one.

What is the SMILES notation for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one?

The canonical SMILES for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one is COc1ccc(Nc2nc(=O)c3c(n2Cc2cc(F)c(F)c(F)c2)C(C)=NC3)c(C)n1.

What is the InChIKey of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one?

The InChIKey is ILGSTHPFXOLNCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F3N5O2/c1-10-16(4-5-17(26-10)31-3)27-21-28-20(30)13-8-25-11(2)19(13)29(21)9-12-6-14(22)18(24)15(23)7-12/h4-7H,8-9H2,1-3H3,(H,27,28,30).

What are the key properties of 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one?

2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one has a molecular weight of 429.40 g/mol, XLogP of 3.49, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-methoxy-2-methyl-3-pyridinyl)amino]-7-methyl-1-[(3,4,5-trifluorophenyl)methyl]-5H-pyrrolo[3,4-d]pyrimidin-4-one is sourced from PubChem (CID 145412269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).