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

C19H28F3N9O2 — CID 155270050

IUPAC4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN(C)CCn1ncc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)n1
InChIInChI=1S/C19H28F3N9O2/c1-29(2)7-8-31-25-13-15(28-31)26-18-24-12-14(19(20,21)22)17(27-18)23-5-3-6-30-9-11-33-10-4-16(30)32/h12-13H,3-11H2,1-2H3,(H2,23,24,26,27,28)
InChIKeyWFOJENIXTTUJPW-UHFFFAOYSA-N
MW471.49 g/mol
LogP1.44
Rot. Bonds10

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

4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270050) has the molecular formula C19H28F3N9O2 and a molecular weight of 471.49 g/mol. Its IUPAC name is 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155270050
Molecular FormulaC19H28F3N9O2
Molecular Weight471.49 g/mol
Exact Mass471.23
IUPAC Name4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN(C)CCn1ncc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)n1
InChIInChI=1S/C19H28F3N9O2/c1-29(2)7-8-31-25-13-15(28-31)26-18-24-12-14(19(20,21)22)17(27-18)23-5-3-6-30-9-11-33-10-4-16(30)32/h12-13H,3-11H2,1-2H3,(H2,23,24,26,27,28)
InChIKeyWFOJENIXTTUJPW-UHFFFAOYSA-N
XLogP1.44
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.49
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 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) is 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN(C)CCn1ncc(Nc2ncc(C(F)(F)F)c(NCCCN3CCOCCC3=O)n2)n1.
What is the InChIKey of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is WFOJENIXTTUJPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28F3N9O2/c1-29(2)7-8-31-25-13-15(28-31)26-18-24-12-14(19(20,21)22)17(27-18)23-5-3-6-30-9-11-33-10-4-16(30)32/h12-13H,3-11H2,1-2H3,(H2,23,24,26,27,28).
What are the key properties of 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 471.49 g/mol, XLogP of 1.44, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[2-[2-(dimethylamino)ethyl]triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).