2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

C34H31F2N9O2 — CID 86275024

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 86275024) has the molecular formula C34H31F2N9O2 and a molecular weight of 635.68 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

• Compound Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
• PubChem CID: 86275024
• Molecular Formula: C34H31F2N9O2
• Molecular Weight: 635.68 g/mol
• Exact Mass: 635.26
• IUPAC Name: 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
• SMILES: CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(N4CCOCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
• InChI: InChI=1S/C34H31F2N9O2/c1-2-47-24-19-27(35)26(28(36)20-24)21-45-29-6-4-3-5-25(29)30(43-45)32-41-33(39-22-7-11-37-12-8-22)31(44-15-17-46-18-16-44)34(42-32)40-23-9-13-38-14-10-23/h3-14,19-20H,2,15-18,21H2,1H3,(H2,37,38,39,40,41,42)
• InChIKey: ADJWRFMPZGKTOD-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 115.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	635.68
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (CID 86275024) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)c(N4CCOCC4)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.

What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

The InChIKey is ADJWRFMPZGKTOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F2N9O2/c1-2-47-24-19-27(35)26(28(36)20-24)21-45-29-6-4-3-5-25(29)30(43-45)32-41-33(39-22-7-11-37-12-8-22)31(44-15-17-46-18-16-44)34(42-32)40-23-9-13-38-14-10-23/h3-14,19-20H,2,15-18,21H2,1H3,(H2,37,38,39,40,41,42).

What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 635.68 g/mol, XLogP of 6.33, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-morpholin-4-yl-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 86275024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).