3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one

C22H24F2N6O5 — CID 90166230

IUPAC3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCC(=O)N4CC(O)C4)c3)nc2)c1F
InChIInChI=1S/C22H24F2N6O5/c1-33-17-5-18(34-2)21(24)16(20(17)23)12-35-15-7-25-22(26-8-15)28-13-6-27-30(9-13)4-3-19(32)29-10-14(31)11-29/h5-9,14,31H,3-4,10-12H2,1-2H3,(H,25,26,28)
InChIKeyRZKADPZNCMPOFZ-UHFFFAOYSA-N
MW490.47 g/mol
LogP1.88
Rot. Bonds10

About 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one

3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one (PubChem CID 90166230) has the molecular formula C22H24F2N6O5 and a molecular weight of 490.47 g/mol. Its IUPAC name is 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one.

Molecular Properties

Compound Name3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
PubChem CID90166230
Molecular FormulaC22H24F2N6O5
Molecular Weight490.47 g/mol
Exact Mass490.18
IUPAC Name3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one
SMILESCOc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCC(=O)N4CC(O)C4)c3)nc2)c1F
InChIInChI=1S/C22H24F2N6O5/c1-33-17-5-18(34-2)21(24)16(20(17)23)12-35-15-7-25-22(26-8-15)28-13-6-27-30(9-13)4-3-19(32)29-10-14(31)11-29/h5-9,14,31H,3-4,10-12H2,1-2H3,(H,25,26,28)
InChIKeyRZKADPZNCMPOFZ-UHFFFAOYSA-N
XLogP1.88
TPSA123.86 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.47
LogP ≤ 51.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The IUPAC name of 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one (CID 90166230) is 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one.
What is the SMILES notation for 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The canonical SMILES for 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one is COc1cc(OC)c(F)c(COc2cnc(Nc3cnn(CCC(=O)N4CC(O)C4)c3)nc2)c1F.
What is the InChIKey of 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one?
The InChIKey is RZKADPZNCMPOFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24F2N6O5/c1-33-17-5-18(34-2)21(24)16(20(17)23)12-35-15-7-25-22(26-8-15)28-13-6-27-30(9-13)4-3-19(32)29-10-14(31)11-29/h5-9,14,31H,3-4,10-12H2,1-2H3,(H,25,26,28).
What are the key properties of 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one?
3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one has a molecular weight of 490.47 g/mol, XLogP of 1.88, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[5-[(2,6-difluoro-3,5-dimethoxyphenyl)methoxy]pyrimidin-2-yl]amino]pyrazol-1-yl]-1-(3-hydroxyazetidin-1-yl)propan-1-one is sourced from PubChem (CID 90166230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).