3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one

C25H36F2N8O2 — CID 155270042

IUPAC3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCCOC2=O)n1
InChIInChI=1S/C25H36F2N8O2/c1-16-21(15-35(32-16)19-12-17-6-7-18(13-19)33(17)2)30-24-29-14-20(22(26)27)23(31-24)28-8-5-10-34-9-3-4-11-37-25(34)36/h14-15,17-19,22H,3-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyASHKLKJWHHMONV-UHFFFAOYSA-N
MW518.61 g/mol
LogP4.49
Rot. Bonds9

About 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one

3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (PubChem CID 155270042) has the molecular formula C25H36F2N8O2 and a molecular weight of 518.61 g/mol. Its IUPAC name is 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.

Molecular Properties

Compound Name3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
PubChem CID155270042
Molecular FormulaC25H36F2N8O2
Molecular Weight518.61 g/mol
Exact Mass518.29
IUPAC Name3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
SMILESCc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCCOC2=O)n1
InChIInChI=1S/C25H36F2N8O2/c1-16-21(15-35(32-16)19-12-17-6-7-18(13-19)33(17)2)30-24-29-14-20(22(26)27)23(31-24)28-8-5-10-34-9-3-4-11-37-25(34)36/h14-15,17-19,22H,3-13H2,1-2H3,(H2,28,29,30,31)
InChIKeyASHKLKJWHHMONV-UHFFFAOYSA-N
XLogP4.49
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.61
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?
The IUPAC name of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one (CID 155270042) is 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one.
What is the SMILES notation for 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?
The canonical SMILES for 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is Cc1nn(C2CC3CCC(C2)N3C)cc1Nc1ncc(C(F)F)c(NCCCN2CCCCOC2=O)n1.
What is the InChIKey of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?
The InChIKey is ASHKLKJWHHMONV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36F2N8O2/c1-16-21(15-35(32-16)19-12-17-6-7-18(13-19)33(17)2)30-24-29-14-20(22(26)27)23(31-24)28-8-5-10-34-9-3-4-11-37-25(34)36/h14-15,17-19,22H,3-13H2,1-2H3,(H2,28,29,30,31).
What are the key properties of 3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one?
3-[3-[[5-(difluoromethyl)-2-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one has a molecular weight of 518.61 g/mol, XLogP of 4.49, 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-[[3-methyl-1-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one is sourced from PubChem (CID 155270042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).