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

C21H31F3N8O2 — CID 155270023

IUPAC4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCN(C)CCCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCOCC3=O)n2)cn1
InChIInChI=1S/C21H31F3N8O2/c1-30(2)7-4-10-32-14-16(12-27-32)28-20-26-13-17(21(22,23)24)19(29-20)25-6-3-8-31-9-5-11-34-15-18(31)33/h12-14H,3-11,15H2,1-2H3,(H2,25,26,28,29)
InChIKeyYPXXWLLIQJHKEG-UHFFFAOYSA-N
MW484.53 g/mol
LogP2.44
Rot. Bonds11

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

4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155270023) has the molecular formula C21H31F3N8O2 and a molecular weight of 484.53 g/mol. Its IUPAC name is 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155270023
Molecular FormulaC21H31F3N8O2
Molecular Weight484.53 g/mol
Exact Mass484.25
IUPAC Name4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCN(C)CCCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCOCC3=O)n2)cn1
InChIInChI=1S/C21H31F3N8O2/c1-30(2)7-4-10-32-14-16(12-27-32)28-20-26-13-17(21(22,23)24)19(29-20)25-6-3-8-31-9-5-11-34-15-18(31)33/h12-14H,3-11,15H2,1-2H3,(H2,25,26,28,29)
InChIKeyYPXXWLLIQJHKEG-UHFFFAOYSA-N
XLogP2.44
TPSA100.44 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.53
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 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) is 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is CN(C)CCCn1cc(Nc2ncc(C(F)(F)F)c(NCCCN3CCCOCC3=O)n2)cn1.
What is the InChIKey of 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is YPXXWLLIQJHKEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31F3N8O2/c1-30(2)7-4-10-32-14-16(12-27-32)28-20-26-13-17(21(22,23)24)19(29-20)25-6-3-8-31-9-5-11-34-15-18(31)33/h12-14H,3-11,15H2,1-2H3,(H2,25,26,28,29).
What are the key properties of 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 484.53 g/mol, XLogP of 2.44, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-[3-(dimethylamino)propyl]pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155270023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).