3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

C21H30F2N8O2 — CID 155270193

IUPAC3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)cn2)CC1
InChIInChI=1S/C21H30F2N8O2/c1-29-9-4-16(5-10-29)31-14-15(12-26-31)27-20-25-13-17(18(22)23)19(28-20)24-6-2-7-30-8-3-11-33-21(30)32/h12-14,16,18H,2-11H2,1H3,(H2,24,25,27,28)
InChIKeyYQWFHSNMUWRORK-UHFFFAOYSA-N
MW464.52 g/mol
LogP3.27
Rot. Bonds9

About 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one

3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270193) has the molecular formula C21H30F2N8O2 and a molecular weight of 464.52 g/mol. Its IUPAC name is 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155270193
Molecular FormulaC21H30F2N8O2
Molecular Weight464.52 g/mol
Exact Mass464.25
IUPAC Name3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)cn2)CC1
InChIInChI=1S/C21H30F2N8O2/c1-29-9-4-16(5-10-29)31-14-15(12-26-31)27-20-25-13-17(18(22)23)19(28-20)24-6-2-7-30-8-3-11-33-21(30)32/h12-14,16,18H,2-11H2,1H3,(H2,24,25,27,28)
InChIKeyYQWFHSNMUWRORK-UHFFFAOYSA-N
XLogP3.27
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.52
LogP ≤ 53.27
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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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270193) is 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOC4=O)n3)cn2)CC1.
What is the InChIKey of 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is YQWFHSNMUWRORK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F2N8O2/c1-29-9-4-16(5-10-29)31-14-15(12-26-31)27-20-25-13-17(18(22)23)19(28-20)24-6-2-7-30-8-3-11-33-21(30)32/h12-14,16,18H,2-11H2,1H3,(H2,24,25,27,28).
What are the key properties of 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 464.52 g/mol, XLogP of 3.27, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).