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

C29H27F3N6O3 — CID 118961949

IUPAC3-[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
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(Nc4cc(C)ncc4F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H27F3N6O3/c1-3-40-18-12-21(30)20(22(31)13-18)16-38-25-8-5-4-7-19(25)27(37-38)29-34-15-26(41-10-6-9-39)28(36-29)35-24-11-17(2)33-14-23(24)32/h4-5,7-8,11-15,39H,3,6,9-10,16H2,1-2H3,(H,33,34,35,36)
InChIKeyKWQFNUYLNIETAS-UHFFFAOYSA-N
MW564.57 g/mol
LogP5.57
Rot. Bonds11

About 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

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 (PubChem CID 118961949) has the molecular formula C29H27F3N6O3 and a molecular weight of 564.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[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
PubChem CID118961949
Molecular FormulaC29H27F3N6O3
Molecular Weight564.57 g/mol
Exact Mass564.21
IUPAC Name3-[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
SMILESCCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(Nc4cc(C)ncc4F)n3)c3ccccc32)c(F)c1
InChIInChI=1S/C29H27F3N6O3/c1-3-40-18-12-21(30)20(22(31)13-18)16-38-25-8-5-4-7-19(25)27(37-38)29-34-15-26(41-10-6-9-39)28(36-29)35-24-11-17(2)33-14-23(24)32/h4-5,7-8,11-15,39H,3,6,9-10,16H2,1-2H3,(H,33,34,35,36)
InChIKeyKWQFNUYLNIETAS-UHFFFAOYSA-N
XLogP5.57
TPSA107.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.57
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

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4-[6-[4-(1-Methylethoxy)phenyl]pyrazolo[1,5-a]pyrimidin-3-yl]quinoline
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4-Aminopyrazole quinazoline, 8
CID 25138096
2-(3,5-difluoro-4-((3-(5-methoxy-4-((3-methoxypyridin-4-yl)amino)pyrimidin-2-yl)-1H-indazol-1-yl)methyl)phenoxy)ethan-1-ol
CID 118958833
AZ-Tak1
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Pyrazolo[1,5-b]pyridazine deriv. 70
CID 6539412
Triazolopyridazine, 10f
CID 24824705
Triazolopyridazine, 10a
CID 24864822
4-((6-(3-Fluorophenyl)-[1,2,4]triazolo[4,3-b]pyridazin-3-yl)methoxy)-7-methoxyquinoline
CID 24864823
Triazolopyridazine, 10c
CID 24864824
Triazolopyridazine, 10d
CID 24864825
Triazolopyridazine, 10e
CID 24864993

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1cc(F)c(Cn2nc(-c3ncc(OCCCO)c(Nc4cc(C)ncc4F)n3)c3ccccc32)c(F)c1.
What is the InChIKey of 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?
The InChIKey is KWQFNUYLNIETAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27F3N6O3/c1-3-40-18-12-21(30)20(22(31)13-18)16-38-25-8-5-4-7-19(25)27(37-38)29-34-15-26(41-10-6-9-39)28(36-29)35-24-11-17(2)33-14-23(24)32/h4-5,7-8,11-15,39H,3,6,9-10,16H2,1-2H3,(H,33,34,35,36).
What are the key properties of 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?
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 has a molecular weight of 564.57 g/mol, XLogP of 5.57, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118961949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).