2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine

C28H26F2N6O3 — CID 118962636

About 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine

2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine (PubChem CID 118962636) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
• PubChem CID: 118962636
• Molecular Formula: C28H26F2N6O3
• Molecular Weight: 532.55 g/mol
• Exact Mass: 532.20
• IUPAC Name: 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
• SMILES: COCCOc1cc(F)c(Cn2nc(-c3nc(C)cc(Nc4ccncc4OC)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C28H26F2N6O3/c1-17-12-26(33-23-8-9-31-15-25(23)38-3)34-28(32-17)27-19-6-4-5-7-24(19)36(35-27)16-20-21(29)13-18(14-22(20)30)39-11-10-37-2/h4-9,12-15H,10-11,16H2,1-3H3,(H,31,32,33,34)
• InChIKey: SHYJFUWOSFMFAE-UHFFFAOYSA-N
• XLogP: 5.30
• TPSA: 96.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.55
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine?

The IUPAC name of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine (CID 118962636) is 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine.

What is the SMILES notation for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine?

The canonical SMILES for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine is COCCOc1cc(F)c(Cn2nc(-c3nc(C)cc(Nc4ccncc4OC)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine?

The InChIKey is SHYJFUWOSFMFAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-17-12-26(33-23-8-9-31-15-25(23)38-3)34-28(32-17)27-19-6-4-5-7-24(19)36(35-27)16-20-21(29)13-18(14-22(20)30)39-11-10-37-2/h4-9,12-15H,10-11,16H2,1-3H3,(H,31,32,33,34).

What are the key properties of 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine?

2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine has a molecular weight of 532.55 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine is sourced from PubChem (CID 118962636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).