2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

C28H26F2N6O3 — CID 118962548

IUPAC2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCOc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc(C)c1C
InChIInChI=1S/C28H26F2N6O3/c1-16-17(2)32-28(34-27(16)33-23-8-9-31-14-25(23)38-3)26-19-6-4-5-7-24(19)36(35-26)15-20-21(29)12-18(13-22(20)30)39-11-10-37/h4-9,12-14,37H,10-11,15H2,1-3H3,(H,31,32,33,34)
InChIKeyXQBFKDSIPMDLFN-UHFFFAOYSA-N
MW532.55 g/mol
LogP4.95
Rot. Bonds9

About 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol

2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (PubChem CID 118962548) has the molecular formula C28H26F2N6O3 and a molecular weight of 532.55 g/mol. Its IUPAC name is 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.

Molecular Properties

Compound Name2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
PubChem CID118962548
Molecular FormulaC28H26F2N6O3
Molecular Weight532.55 g/mol
Exact Mass532.20
IUPAC Name2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
SMILESCOc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc(C)c1C
InChIInChI=1S/C28H26F2N6O3/c1-16-17(2)32-28(34-27(16)33-23-8-9-31-14-25(23)38-3)26-19-6-4-5-7-24(19)36(35-26)15-20-21(29)12-18(13-22(20)30)39-11-10-37/h4-9,12-14,37H,10-11,15H2,1-3H3,(H,31,32,33,34)
InChIKeyXQBFKDSIPMDLFN-UHFFFAOYSA-N
XLogP4.95
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.55
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-[3,5-difluoro-4-[[3-[4-[(3-methyl-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962673
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6-methylpyrimidin-4-amine
CID 118962636
2-[1-[[2,6-difluoro-4-(2-methoxyethoxy)phenyl]methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-6,7-dihydro-5H-pyrrolo[3,4-d]pyrimidin-4-amine
CID 118962676
2-[3,5-difluoro-4-[[3-[4-methyl-6-[[3-(trifluoromethoxy)-4-pyridinyl]amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol
CID 118962683
3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-2-yl]indazol-1-yl]methyl]phenol
CID 118962590
4-[[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-5-methoxypyrimidin-4-yl]amino]pyridine-3-carbonitrile
CID 89487388
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-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-N-(3-methoxy-4-pyridinyl)-5-[1-(3,3,3-trifluoropropyl)piperidin-4-yl]pyrimidin-4-amine
CID 118962713
3-[2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]-4-[(5-fluoro-2-methyl-4-pyridinyl)amino]pyrimidin-5-yl]oxypropan-1-ol
CID 118961949
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(3-methoxy-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-[[(2S)-2,6-bis[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]propanoate
CID 130466221
4-[4-[(3-chloro-4-pyridinyl)amino]-2-[1-[(4-ethoxy-2,6-difluorophenyl)methyl]indazol-3-yl]pyrimidin-5-yl]oxybutanoic acid
CID 118960968
2-[3,5-difluoro-4-[[3-[5-methoxy-4-[(2-methyl-4-pyridinyl)amino]pyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethyl (2S)-2-aminopropanoate
CID 118974946

Frequently Asked Questions

What is the IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The IUPAC name of 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol (CID 118962548) is 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol.
What is the SMILES notation for 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The canonical SMILES for 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is COc1cnccc1Nc1nc(-c2nn(Cc3c(F)cc(OCCO)cc3F)c3ccccc23)nc(C)c1C.
What is the InChIKey of 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
The InChIKey is XQBFKDSIPMDLFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26F2N6O3/c1-16-17(2)32-28(34-27(16)33-23-8-9-31-14-25(23)38-3)26-19-6-4-5-7-24(19)36(35-26)15-20-21(29)12-18(13-22(20)30)39-11-10-37/h4-9,12-14,37H,10-11,15H2,1-3H3,(H,31,32,33,34).
What are the key properties of 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol?
2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol has a molecular weight of 532.55 g/mol, XLogP of 4.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-difluoro-4-[[3-[4-[(3-methoxy-4-pyridinyl)amino]-5,6-dimethylpyrimidin-2-yl]indazol-1-yl]methyl]phenoxy]ethanol is sourced from PubChem (CID 118962548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).