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

C27H25FN6O3 — CID 71554229

IUPAC2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(OC)c1
InChIInChI=1S/C27H25FN6O3/c1-4-37-18-13-21(28)20(23(14-18)35-2)16-34-22-8-6-5-7-19(22)25(33-34)27-30-15-24(36-3)26(32-27)31-17-9-11-29-12-10-17/h5-15H,4,16H2,1-3H3,(H,29,30,31,32)
InChIKeyCDGZIQAELDKJRK-UHFFFAOYSA-N
MW500.53 g/mol
LogP5.24
Rot. Bonds9

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

2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (PubChem CID 71554229) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
PubChem CID71554229
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(OC)c1
InChIInChI=1S/C27H25FN6O3/c1-4-37-18-13-21(28)20(23(14-18)35-2)16-34-22-8-6-5-7-19(22)25(33-34)27-30-15-24(36-3)26(32-27)31-17-9-11-29-12-10-17/h5-15H,4,16H2,1-3H3,(H,29,30,31,32)
InChIKeyCDGZIQAELDKJRK-UHFFFAOYSA-N
XLogP5.24
TPSA96.21 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The IUPAC name of 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine (CID 71554229) is 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine.
What is the SMILES notation for 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The canonical SMILES for 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4)n3)c3ccccc32)c(OC)c1.
What is the InChIKey of 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
The InChIKey is CDGZIQAELDKJRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN6O3/c1-4-37-18-13-21(28)20(23(14-18)35-2)16-34-22-8-6-5-7-19(22)25(33-34)27-30-15-24(36-3)26(32-27)31-17-9-11-29-12-10-17/h5-15H,4,16H2,1-3H3,(H,29,30,31,32).
What are the key properties of 2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine?
2-[1-[(4-ethoxy-2-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine has a molecular weight of 500.53 g/mol, XLogP of 5.24, 9 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-fluoro-6-methoxyphenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridin-4-ylpyrimidin-4-amine is sourced from PubChem (CID 71554229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).