N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

C35H30F4N6O3 — CID 71553452

About N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine

N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553452) has the molecular formula C35H30F4N6O3 and a molecular weight of 658.66 g/mol. Its IUPAC name is N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• PubChem CID: 71553452
• Molecular Formula: C35H30F4N6O3
• Molecular Weight: 658.66 g/mol
• Exact Mass: 658.23
• IUPAC Name: N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
• SMILES: CCOc1ccc(CN(c2ccncc2)c2nc(-c3nn(Cc4ccc(OCC)c(F)c4F)c4ccccc34)ncc2OC)c(F)c1F
• InChI: InChI=1S/C35H30F4N6O3/c1-4-47-26-12-10-21(29(36)31(26)38)19-44(23-14-16-40-17-15-23)35-28(46-3)18-41-34(42-35)33-24-8-6-7-9-25(24)45(43-33)20-22-11-13-27(48-5-2)32(39)30(22)37/h6-18H,4-5,19-20H2,1-3H3
• InChIKey: OQNKVMHAJKFFFQ-UHFFFAOYSA-N
• XLogP: 7.64
• TPSA: 87.42 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.66
LogP ≤ 5	7.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The IUPAC name of N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553452) is N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

What is the SMILES notation for N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The canonical SMILES for N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1ccc(CN(c2ccncc2)c2nc(-c3nn(Cc4ccc(OCC)c(F)c4F)c4ccccc34)ncc2OC)c(F)c1F.

What is the InChIKey of N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

The InChIKey is OQNKVMHAJKFFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F4N6O3/c1-4-47-26-12-10-21(29(36)31(26)38)19-44(23-14-16-40-17-15-23)35-28(46-3)18-41-34(42-35)33-24-8-6-7-9-25(24)45(43-33)20-22-11-13-27(48-5-2)32(39)30(22)37/h6-18H,4-5,19-20H2,1-3H3.

What are the key properties of N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?

N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 658.66 g/mol, XLogP of 7.64, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(4-ethoxy-2,3-difluorophenyl)methyl]-2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).