2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

C30H28F3N7O2 — CID 118962725

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (PubChem CID 118962725) has the molecular formula C30H28F3N7O2 and a molecular weight of 575.60 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
• PubChem CID: 118962725
• Molecular Formula: C30H28F3N7O2
• Molecular Weight: 575.60 g/mol
• Exact Mass: 575.23
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccncc4F)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C30H28F3N7O2/c1-2-42-20-14-23(31)22(24(32)15-20)18-40-27-6-4-3-5-21(27)29(38-40)30-35-19(17-39-9-11-41-12-10-39)13-28(37-30)36-26-7-8-34-16-25(26)33/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,34,35,36,37)
• InChIKey: RJRZDKQMZGJQBC-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 90.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	575.60
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine (CID 118962725) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3nc(CN4CCOCC4)cc(Nc4ccncc4F)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?

The InChIKey is RJRZDKQMZGJQBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28F3N7O2/c1-2-42-20-14-23(31)22(24(32)15-20)18-40-27-6-4-3-5-21(27)29(38-40)30-35-19(17-39-9-11-41-12-10-39)13-28(37-30)36-26-7-8-34-16-25(26)33/h3-8,13-16H,2,9-12,17-18H2,1H3,(H,34,35,36,37).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine has a molecular weight of 575.60 g/mol, XLogP of 5.33, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-fluoro-4-pyridinyl)-6-(morpholin-4-ylmethyl)pyrimidin-4-amine is sourced from PubChem (CID 118962725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).