2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine

C25H21F2N7O2 — CID 86268107

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnnc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C25H21F2N7O2/c1-3-36-16-10-19(26)18(20(27)11-16)14-34-21-7-5-4-6-17(21)23(33-34)25-28-13-22(35-2)24(32-25)31-15-8-9-29-30-12-15/h4-13H,3,14H2,1-2H3,(H,28,29,31,32)
InChIKeyFBUGJGZAAJZBNF-UHFFFAOYSA-N
MW489.49 g/mol
LogP4.76
Rot. Bonds8

About 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine (PubChem CID 86268107) has the molecular formula C25H21F2N7O2 and a molecular weight of 489.49 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
PubChem CID86268107
Molecular FormulaC25H21F2N7O2
Molecular Weight489.49 g/mol
Exact Mass489.17
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnnc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C25H21F2N7O2/c1-3-36-16-10-19(26)18(20(27)11-16)14-34-21-7-5-4-6-17(21)23(33-34)25-28-13-22(35-2)24(32-25)31-15-8-9-29-30-12-15/h4-13H,3,14H2,1-2H3,(H,28,29,31,32)
InChIKeyFBUGJGZAAJZBNF-UHFFFAOYSA-N
XLogP4.76
TPSA99.87 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.49
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
N-[[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]methyl]pyrazine-2-carboxamide
CID 140701618
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]pyrazolo[5,4-c]pyridin-3-yl]-5-methoxy-N-(2-methylpyrimidin-4-yl)pyrimidin-4-amine
CID 130430033
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-6,7-dihydro-4H-thiopyrano[4,3-c]pyrazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
CID 130430079
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158548817
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine (CID 86268107) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccnnc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine?
The InChIKey is FBUGJGZAAJZBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2N7O2/c1-3-36-16-10-19(26)18(20(27)11-16)14-34-21-7-5-4-6-17(21)23(33-34)25-28-13-22(35-2)24(32-25)31-15-8-9-29-30-12-15/h4-13H,3,14H2,1-2H3,(H,28,29,31,32).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine has a molecular weight of 489.49 g/mol, XLogP of 4.76, 8 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]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86268107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).