1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one

C28H24F2N6O3 — CID 158548817

IUPAC1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4ccnc(CC(C)=O)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H24F2N6O3/c1-3-39-19-12-22(29)21(23(30)13-19)15-36-24-7-5-4-6-20(24)26(35-36)28-32-14-25(38)27(34-28)33-17-8-9-31-18(11-17)10-16(2)37/h4-9,11-14,38H,3,10,15H2,1-2H3,(H,31,32,33,34)
InChIKeyHPLOMAYBVMDYFC-UHFFFAOYSA-N
MW530.54 g/mol
LogP5.19
Rot. Bonds9

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

1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one (PubChem CID 158548817) has the molecular formula C28H24F2N6O3 and a molecular weight of 530.54 g/mol. Its IUPAC name is 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
PubChem CID158548817
Molecular FormulaC28H24F2N6O3
Molecular Weight530.54 g/mol
Exact Mass530.19
IUPAC Name1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4ccnc(CC(C)=O)c4)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C28H24F2N6O3/c1-3-39-19-12-22(29)21(23(30)13-19)15-36-24-7-5-4-6-20(24)26(35-36)28-32-14-25(38)27(34-28)33-17-8-9-31-18(11-17)10-16(2)37/h4-9,11-14,38H,3,10,15H2,1-2H3,(H,31,32,33,34)
InChIKeyHPLOMAYBVMDYFC-UHFFFAOYSA-N
XLogP5.19
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.54
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one with MolForge

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Related Compounds

1-[4-[[5-[3-[tert-butyl(dimethyl)silyl]oxypropoxy]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one
CID 158191378
N-[4-[[2-[1-[[2,6-difluoro-4-(2,2,2-trifluoroethoxy)phenyl]methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 137254615
N-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-5-methyl-2-pyridinyl]acetamide
CID 137254613
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxy-N-pyridazin-4-ylpyrimidin-4-amine
CID 86268107
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-pyridin-4-yl-5-[1-(2,2,2-trifluoroethyl)azetidin-3-yl]pyrimidin-4-amine
CID 118962639
N-[4-[[2-[1-[[2,6-difluoro-4-(2-hydroxyethoxy)phenyl]methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]-2-pyridinyl]acetamide
CID 118974944
2-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-(pyridin-4-ylamino)pyrimidin-5-yl]oxy-1-(3-fluoroazetidin-1-yl)ethanone
CID 89487470
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(2-methylsulfonylethoxy)-N-pyridin-4-ylpyrimidin-4-amine
CID 71554403
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-(1-methylpiperidin-4-yl)-N-(2-methyl-4-pyridinyl)pyrimidin-4-amine
CID 145043375
2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(1H-pyrazol-4-yl)pyridin-4-amine
CID 86268507
tert-butyl N-[(2S)-1-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(2-methylpyrimidin-4-yl)amino]pyrimidin-5-yl]oxypropan-2-yl]carbamate
CID 118972024
1-[3,5-difluoro-4-[[3-[5-methoxy-4-(pyridin-4-ylamino)pyrimidin-2-yl]indazol-1-yl]methyl]phenyl]ethanone
CID 86732438

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?
The IUPAC name of 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one (CID 158548817) is 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one.
What is the SMILES notation for 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?
The canonical SMILES for 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one is CCOc1cc(F)c(Cn2nc(-c3ncc(O)c(Nc4ccnc(CC(C)=O)c4)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?
The InChIKey is HPLOMAYBVMDYFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N6O3/c1-3-39-19-12-22(29)21(23(30)13-19)15-36-24-7-5-4-6-20(24)26(35-36)28-32-14-25(38)27(34-28)33-17-8-9-31-18(11-17)10-16(2)37/h4-9,11-14,38H,3,10,15H2,1-2H3,(H,31,32,33,34).
What are the key properties of 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one?
1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one has a molecular weight of 530.54 g/mol, XLogP of 5.19, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-hydroxypyrimidin-4-yl]amino]-2-pyridinyl]propan-2-one is sourced from PubChem (CID 158548817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).