2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine

C49H52ClF2N11O6 — CID 163595747

About 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine

2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine (PubChem CID 163595747) has the molecular formula C49H52ClF2N11O6 and a molecular weight of 964.47 g/mol. Its IUPAC name is 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine.

Molecular Properties

• Compound Name: 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine
• PubChem CID: 163595747
• Molecular Formula: C49H52ClF2N11O6
• Molecular Weight: 964.47 g/mol
• Exact Mass: 963.38
• IUPAC Name: 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine
• SMILES: COC1CN(c2cccc(N)n2)C1.COc1c(F)cccc1Nc1cc(Cc2cccc(N3CC(OC)C3)n2)nc2c1C(=O)N(C)C2.COc1c(F)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2
• InChI: InChI=1S/C25H26FN5O3.C15H13ClFN3O2.C9H13N3O/c1-30-14-21-23(25(30)32)20(29-19-8-5-7-18(26)24(19)34-3)11-16(27-21)10-15-6-4-9-22(28-15)31-12-17(13-31)33-2;1-20-7-11-13(15(20)21)10(6-12(16)19-11)18-9-5-3-4-8(17)14(9)22-2;1-13-7-5-12(6-7)9-4-2-3-8(10)11-9/h4-9,11,17H,10,12-14H2,1-3H3,(H,27,29);3-6H,7H2,1-2H3,(H,18,19);2-4,7H,5-6H2,1H3,(H2,10,11)
• InChIKey: GTGZDKBTGXTLLE-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 185.66 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	964.47
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine?

The IUPAC name of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine (CID 163595747) is 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine.

What is the SMILES notation for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine?

The canonical SMILES for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine is COC1CN(c2cccc(N)n2)C1.COc1c(F)cccc1Nc1cc(Cc2cccc(N3CC(OC)C3)n2)nc2c1C(=O)N(C)C2.COc1c(F)cccc1Nc1cc(Cl)nc2c1C(=O)N(C)C2.

What is the InChIKey of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine?

The InChIKey is GTGZDKBTGXTLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26FN5O3.C15H13ClFN3O2.C9H13N3O/c1-30-14-21-23(25(30)32)20(29-19-8-5-7-18(26)24(19)34-3)11-16(27-21)10-15-6-4-9-22(28-15)31-12-17(13-31)33-2;1-20-7-11-13(15(20)21)10(6-12(16)19-11)18-9-5-3-4-8(17)14(9)22-2;1-13-7-5-12(6-7)9-4-2-3-8(10)11-9/h4-9,11,17H,10,12-14H2,1-3H3,(H,27,29);3-6H,7H2,1-2H3,(H,18,19);2-4,7H,5-6H2,1H3,(H2,10,11).

What are the key properties of 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine?

2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine has a molecular weight of 964.47 g/mol, XLogP of 7.09, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-fluoro-2-methoxyanilino)-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;4-(3-fluoro-2-methoxyanilino)-2-[[6-(3-methoxyazetidin-1-yl)-2-pyridinyl]methyl]-6-methyl-7H-pyrrolo[3,4-b]pyridin-5-one;6-(3-methoxyazetidin-1-yl)pyridin-2-amine is sourced from PubChem (CID 163595747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).