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

C28H26F2N6O3 — CID 89488615

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCOC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N6O3/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-13-12-37-2)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyICVHEPGGGSOAAC-UHFFFAOYSA-N
MW532.55 g/mol
LogP5.38
Rot. Bonds11

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

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 89488615) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID89488615
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCOC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H26F2N6O3/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-13-12-37-2)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34)
InChIKeyICVHEPGGGSOAAC-UHFFFAOYSA-N
XLogP5.38
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.55
LogP ≤ 55.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine (CID 89488615) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCOC)c(Nc4ccncc4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is ICVHEPGGGSOAAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-3-38-19-14-22(29)21(23(30)15-19)17-36-24-7-5-4-6-20(24)26(35-36)28-32-16-25(39-13-12-37-2)27(34-28)33-18-8-10-31-11-9-18/h4-11,14-16H,3,12-13,17H2,1-2H3,(H,31,32,33,34).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 532.55 g/mol, XLogP of 5.38, 11 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-(2-methoxyethoxy)-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 89488615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).