6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine

C20H18F2N6O — CID 67204262

About 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine

6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine (PubChem CID 67204262) has the molecular formula C20H18F2N6O and a molecular weight of 396.40 g/mol. Its IUPAC name is 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine
• PubChem CID: 67204262
• Molecular Formula: C20H18F2N6O
• Molecular Weight: 396.40 g/mol
• Exact Mass: 396.15
• IUPAC Name: 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine
• SMILES: COc1ncc(F)cc1CNc1ccc(Cc2nc(C)c3cc[nH]c3n2)c(F)n1
• InChI: InChI=1S/C20H18F2N6O/c1-11-15-5-6-23-19(15)28-17(26-11)8-12-3-4-16(27-18(12)22)24-9-13-7-14(21)10-25-20(13)29-2/h3-7,10H,8-9H2,1-2H3,(H,24,27)(H,23,26,28)
• InChIKey: OBWSQFBQZFBEQL-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 88.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.40
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine?

The IUPAC name of 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine (CID 67204262) is 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine.

What is the SMILES notation for 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine?

The canonical SMILES for 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine is COc1ncc(F)cc1CNc1ccc(Cc2nc(C)c3cc[nH]c3n2)c(F)n1.

What is the InChIKey of 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine?

The InChIKey is OBWSQFBQZFBEQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18F2N6O/c1-11-15-5-6-23-19(15)28-17(26-11)8-12-3-4-16(27-18(12)22)24-9-13-7-14(21)10-25-20(13)29-2/h3-7,10H,8-9H2,1-2H3,(H,24,27)(H,23,26,28).

What are the key properties of 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine?

6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine has a molecular weight of 396.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-fluoro-N-[(5-fluoro-2-methoxy-3-pyridinyl)methyl]-5-[(4-methyl-7H-pyrrolo[2,3-d]pyrimidin-2-yl)methyl]pyridin-2-amine is sourced from PubChem (CID 67204262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).