6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide

C27H24F2N8O3 — CID 86268919

IUPAC6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4cncc(C(=O)NC)n4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N8O3/c1-4-40-15-9-18(28)17(19(29)10-15)14-37-21-8-6-5-7-16(21)24(36-37)26-32-12-22(39-3)25(35-26)34-23-13-31-11-20(33-23)27(38)30-2/h5-13H,4,14H2,1-3H3,(H,30,38)(H,32,33,34,35)
InChIKeySBGPNQPFOWMAPY-UHFFFAOYSA-N
MW546.54 g/mol
LogP4.12
Rot. Bonds9

About 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide

6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide (PubChem CID 86268919) has the molecular formula C27H24F2N8O3 and a molecular weight of 546.54 g/mol. Its IUPAC name is 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide
PubChem CID86268919
Molecular FormulaC27H24F2N8O3
Molecular Weight546.54 g/mol
Exact Mass546.19
IUPAC Name6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4cncc(C(=O)NC)n4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N8O3/c1-4-40-15-9-18(28)17(19(29)10-15)14-37-21-8-6-5-7-16(21)24(36-37)26-32-12-22(39-3)25(35-26)34-23-13-31-11-20(33-23)27(38)30-2/h5-13H,4,14H2,1-3H3,(H,30,38)(H,32,33,34,35)
InChIKeySBGPNQPFOWMAPY-UHFFFAOYSA-N
XLogP4.12
TPSA128.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.54
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide?
The IUPAC name of 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide (CID 86268919) is 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide.
What is the SMILES notation for 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide?
The canonical SMILES for 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4cncc(C(=O)NC)n4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide?
The InChIKey is SBGPNQPFOWMAPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N8O3/c1-4-40-15-9-18(28)17(19(29)10-15)14-37-21-8-6-5-7-16(21)24(36-37)26-32-12-22(39-3)25(35-26)34-23-13-31-11-20(33-23)27(38)30-2/h5-13H,4,14H2,1-3H3,(H,30,38)(H,32,33,34,35).
What are the key properties of 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide?
6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide has a molecular weight of 546.54 g/mol, XLogP of 4.12, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-N-methylpyrazine-2-carboxamide is sourced from PubChem (CID 86268919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).