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

C27H24F2N6O2 — CID 86732474

IUPAC2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c(C)cccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c1-4-37-18-12-20(28)19(21(29)13-18)15-35-22-7-5-6-16(2)24(22)25(34-35)27-31-14-23(36-3)26(33-27)32-17-8-10-30-11-9-17/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)
InChIKeyFNIJBCDZFJFZPU-UHFFFAOYSA-N
MW502.53 g/mol
LogP5.67
Rot. Bonds8

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

2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 86732474) has the molecular formula C27H24F2N6O2 and a molecular weight of 502.53 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID86732474
Molecular FormulaC27H24F2N6O2
Molecular Weight502.53 g/mol
Exact Mass502.19
IUPAC Name2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c(C)cccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O2/c1-4-37-18-12-20(28)19(21(29)13-18)15-35-22-7-5-6-16(2)24(22)25(34-35)27-31-14-23(36-3)26(33-27)32-17-8-10-30-11-9-17/h5-14H,4,15H2,1-3H3,(H,30,31,32,33)
InChIKeyFNIJBCDZFJFZPU-UHFFFAOYSA-N
XLogP5.67
TPSA86.98 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.53
LogP ≤ 55.67
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-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 86732474) is 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3c(C)cccc32)c(F)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is FNIJBCDZFJFZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O2/c1-4-37-18-12-20(28)19(21(29)13-18)15-35-22-7-5-6-16(2)24(22)25(34-35)27-31-14-23(36-3)26(33-27)32-17-8-10-30-11-9-17/h5-14H,4,15H2,1-3H3,(H,30,31,32,33).
What are the key properties of 2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 502.53 g/mol, XLogP of 5.67, 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-2,6-difluorophenyl)methyl]-4-methylindazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 86732474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).