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

C30H24F2N8O — CID 86275022

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H24F2N8O/c1-2-41-21-15-24(31)23(25(32)16-21)18-40-26-6-4-3-5-22(26)29(39-40)30-37-27(35-19-7-11-33-12-8-19)17-28(38-30)36-20-9-13-34-14-10-20/h3-17H,2,18H2,1H3,(H2,33,34,35,36,37,38)
InChIKeyZYEPDTNWWYNQMR-UHFFFAOYSA-N
MW550.57 g/mol
LogP6.50
Rot. Bonds9

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

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (PubChem CID 86275022) has the molecular formula C30H24F2N8O and a molecular weight of 550.57 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
PubChem CID86275022
Molecular FormulaC30H24F2N8O
Molecular Weight550.57 g/mol
Exact Mass550.20
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine
SMILESCCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C30H24F2N8O/c1-2-41-21-15-24(31)23(25(32)16-21)18-40-26-6-4-3-5-22(26)29(39-40)30-37-27(35-19-7-11-33-12-8-19)17-28(38-30)36-20-9-13-34-14-10-20/h3-17H,2,18H2,1H3,(H2,33,34,35,36,37,38)
InChIKeyZYEPDTNWWYNQMR-UHFFFAOYSA-N
XLogP6.50
TPSA102.67 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.57
LogP ≤ 56.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-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]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine (CID 86275022) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-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]-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]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is CCOc1cc(F)c(Cn2nc(-c3nc(Nc4ccncc4)cc(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
The InChIKey is ZYEPDTNWWYNQMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H24F2N8O/c1-2-41-21-15-24(31)23(25(32)16-21)18-40-26-6-4-3-5-22(26)29(39-40)30-37-27(35-19-7-11-33-12-8-19)17-28(38-30)36-20-9-13-34-14-10-20/h3-17H,2,18H2,1H3,(H2,33,34,35,36,37,38).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine has a molecular weight of 550.57 g/mol, XLogP of 6.50, 9 rotatable bonds, 2 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]-4-N,6-N-dipyridin-4-ylpyrimidine-4,6-diamine is sourced from PubChem (CID 86275022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).