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

C22H32F2N8O2 — CID 155270027

IUPAC4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOCC4=O)n3)cn2)CC1
InChIInChI=1S/C22H32F2N8O2/c1-30-9-4-17(5-10-30)32-14-16(12-27-32)28-22-26-13-18(20(23)24)21(29-22)25-6-2-7-31-8-3-11-34-15-19(31)33/h12-14,17,20H,2-11,15H2,1H3,(H2,25,26,28,29)
InChIKeyLFGCSEFMUAFILY-UHFFFAOYSA-N
MW478.55 g/mol
LogP2.67
Rot. Bonds9

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

4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270027) has the molecular formula C22H32F2N8O2 and a molecular weight of 478.55 g/mol. Its IUPAC name is 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155270027
Molecular FormulaC22H32F2N8O2
Molecular Weight478.55 g/mol
Exact Mass478.26
IUPAC Name4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOCC4=O)n3)cn2)CC1
InChIInChI=1S/C22H32F2N8O2/c1-30-9-4-17(5-10-30)32-14-16(12-27-32)28-22-26-13-18(20(23)24)21(29-22)25-6-2-7-31-8-3-11-34-15-19(31)33/h12-14,17,20H,2-11,15H2,1H3,(H2,25,26,28,29)
InChIKeyLFGCSEFMUAFILY-UHFFFAOYSA-N
XLogP2.67
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.55
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one with MolForge

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Related Compounds

4-N-methyl-2-N-[1-(2-morpholin-4-ylethyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 69281524
4-N-ethyl-2-N-[1-[3-methyl-1-(oxetan-3-yl)piperidin-3-yl]pyrazol-4-yl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 134263397
4-[3-[[2-[[1-[3-(Dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270023
4-[3-[[2-[[1-[2-(Dimethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155270025
1-[3-[[2-[[1-(1-Propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270030
4-[3-[[2-[[1-[2-(Diethylamino)ethyl]-3-methylpyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270032
1-[3-[[2-[(1-Piperidin-4-ylpyrazol-4-yl)amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]azepan-2-one
CID 155270037
1-[3-[[2-[[1-[2-(Dimethylamino)ethyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]piperidin-2-one
CID 155270048
4-[3-[[5-(Difluoromethyl)-2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270049
4-[3-[[2-[[2-[2-(Dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270050
4-[3-[[2-[[1-(1-Methylpiperidin-4-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270077
4-[3-[[2-[[3-Methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
CID 155270080

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155270027) is 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN1CCC(n2cc(Nc3ncc(C(F)F)c(NCCCN4CCCOCC4=O)n3)cn2)CC1.
What is the InChIKey of 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is LFGCSEFMUAFILY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F2N8O2/c1-30-9-4-17(5-10-30)32-14-16(12-27-32)28-22-26-13-18(20(23)24)21(29-22)25-6-2-7-31-8-3-11-34-15-19(31)33/h12-14,17,20H,2-11,15H2,1H3,(H2,25,26,28,29).
What are the key properties of 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 478.55 g/mol, XLogP of 2.67, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[5-(difluoromethyl)-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).