[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol

C27H24F2N6O3 — CID 89487463

IUPAC[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4CO)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O3/c1-3-38-17-10-20(28)19(21(29)11-17)14-35-23-7-5-4-6-18(23)25(34-35)27-31-13-24(37-2)26(33-27)32-22-8-9-30-12-16(22)15-36/h4-13,36H,3,14-15H2,1-2H3,(H,30,31,32,33)
InChIKeySMODROLJRAPYPO-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.86
Rot. Bonds9

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

[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol (PubChem CID 89487463) has the molecular formula C27H24F2N6O3 and a molecular weight of 518.52 g/mol. Its IUPAC name is [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol.

Molecular Properties

Compound Name[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol
PubChem CID89487463
Molecular FormulaC27H24F2N6O3
Molecular Weight518.52 g/mol
Exact Mass518.19
IUPAC Name[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4CO)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C27H24F2N6O3/c1-3-38-17-10-20(28)19(21(29)11-17)14-35-23-7-5-4-6-18(23)25(34-35)27-31-13-24(37-2)26(33-27)32-22-8-9-30-12-16(22)15-36/h4-13,36H,3,14-15H2,1-2H3,(H,30,31,32,33)
InChIKeySMODROLJRAPYPO-UHFFFAOYSA-N
XLogP4.86
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol?
The IUPAC name of [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol (CID 89487463) is [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol.
What is the SMILES notation for [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol?
The canonical SMILES for [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol is CCOc1cc(F)c(Cn2nc(-c3ncc(OC)c(Nc4ccncc4CO)n3)c3ccccc32)c(F)c1.
What is the InChIKey of [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol?
The InChIKey is SMODROLJRAPYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F2N6O3/c1-3-38-17-10-20(28)19(21(29)11-17)14-35-23-7-5-4-6-18(23)25(34-35)27-31-13-24(37-2)26(33-27)32-22-8-9-30-12-16(22)15-36/h4-13,36H,3,14-15H2,1-2H3,(H,30,31,32,33).
What are the key properties of [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol?
[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol has a molecular weight of 518.52 g/mol, XLogP of 4.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-3-pyridinyl]methanol is sourced from PubChem (CID 89487463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).