N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine

C26H26F2N8O2S — CID 138463526

About N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine (PubChem CID 138463526) has the molecular formula C26H26F2N8O2S and a molecular weight of 552.61 g/mol. Its IUPAC name is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine.

Molecular Properties

• Compound Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine
• PubChem CID: 138463526
• Molecular Formula: C26H26F2N8O2S
• Molecular Weight: 552.61 g/mol
• Exact Mass: 552.19
• IUPAC Name: N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine
• SMILES: COc1cc(OC)c(F)c(N(Cc2nccn2SN(C)C)c2cc3cc(-c4cnn(C)c4)cnc3cn2)c1F
• InChI: InChI=1S/C26H26F2N8O2S/c1-33(2)39-36-7-6-29-23(36)15-35(26-24(27)20(37-4)10-21(38-5)25(26)28)22-9-16-8-17(11-30-19(16)13-31-22)18-12-32-34(3)14-18/h6-14H,15H2,1-5H3
• InChIKey: OWRDXHMFFRQKPA-UHFFFAOYSA-N
• XLogP: 4.83
• TPSA: 86.36 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	552.61
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine?

The IUPAC name of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine (CID 138463526) is N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine.

What is the SMILES notation for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine?

The canonical SMILES for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine is COc1cc(OC)c(F)c(N(Cc2nccn2SN(C)C)c2cc3cc(-c4cnn(C)c4)cnc3cn2)c1F.

What is the InChIKey of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine?

The InChIKey is OWRDXHMFFRQKPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F2N8O2S/c1-33(2)39-36-7-6-29-23(36)15-35(26-24(27)20(37-4)10-21(38-5)25(26)28)22-9-16-8-17(11-30-19(16)13-31-22)18-12-32-34(3)14-18/h6-14H,15H2,1-5H3.

What are the key properties of N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine?

N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine has a molecular weight of 552.61 g/mol, XLogP of 4.83, 9 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-difluoro-3,5-dimethoxyphenyl)-N-[[1-(dimethylaminosulfanyl)imidazol-2-yl]methyl]-3-(1-methylpyrazol-4-yl)-1,7-naphthyridin-6-amine is sourced from PubChem (CID 138463526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).