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

C26H22F2N6O2 — CID 71553451

IUPAC2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1F
InChIInChI=1S/C26H22F2N6O2/c1-3-36-20-9-8-16(22(27)23(20)28)15-34-19-7-5-4-6-18(19)24(33-34)26-30-14-21(35-2)25(32-26)31-17-10-12-29-13-11-17/h4-14H,3,15H2,1-2H3,(H,29,30,31,32)
InChIKeyBXHVRUYHPOGGNE-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.37
Rot. Bonds8

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

2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71553451) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71553451
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1F
InChIInChI=1S/C26H22F2N6O2/c1-3-36-20-9-8-16(22(27)23(20)28)15-34-19-7-5-4-6-18(19)24(33-34)26-30-14-21(35-2)25(32-26)31-17-10-12-29-13-11-17/h4-14H,3,15H2,1-2H3,(H,29,30,31,32)
InChIKeyBXHVRUYHPOGGNE-UHFFFAOYSA-N
XLogP5.37
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.50
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71553451) is 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 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1ccc(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1F.
What is the InChIKey of 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is BXHVRUYHPOGGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-3-36-20-9-8-16(22(27)23(20)28)15-34-19-7-5-4-6-18(19)24(33-34)26-30-14-21(35-2)25(32-26)31-17-10-12-29-13-11-17/h4-14H,3,15H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 488.50 g/mol, XLogP of 5.37, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(4-ethoxy-2,3-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71553451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).