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

C26H22F2N6O2 — CID 145361425

IUPAC2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cc2nn(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
InChIInChI=1S/C26H22F2N6O2/c1-3-36-17-12-20(27)19(21(28)13-17)14-22-18-6-4-5-7-23(18)34(33-22)26-30-15-24(35-2)25(32-26)31-16-8-10-29-11-9-16/h4-13,15H,3,14H2,1-2H3,(H,29,30,31,32)
InChIKeyFSJATJBLYDNGOT-UHFFFAOYSA-N
MW488.50 g/mol
LogP5.23
Rot. Bonds8

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

2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 145361425) has the molecular formula C26H22F2N6O2 and a molecular weight of 488.50 g/mol. Its IUPAC name is 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID145361425
Molecular FormulaC26H22F2N6O2
Molecular Weight488.50 g/mol
Exact Mass488.18
IUPAC Name2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cc2nn(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1
InChIInChI=1S/C26H22F2N6O2/c1-3-36-17-12-20(27)19(21(28)13-17)14-22-18-6-4-5-7-23(18)34(33-22)26-30-15-24(35-2)25(32-26)31-16-8-10-29-11-9-16/h4-13,15H,3,14H2,1-2H3,(H,29,30,31,32)
InChIKeyFSJATJBLYDNGOT-UHFFFAOYSA-N
XLogP5.23
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 ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 145361425) is 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cc2nn(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc23)c(F)c1.
What is the InChIKey of 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is FSJATJBLYDNGOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F2N6O2/c1-3-36-17-12-20(27)19(21(28)13-17)14-22-18-6-4-5-7-23(18)34(33-22)26-30-15-24(35-2)25(32-26)31-16-8-10-29-11-9-16/h4-13,15H,3,14H2,1-2H3,(H,29,30,31,32).
What are the key properties of 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 488.50 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-1-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 145361425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).