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

C21H30F3N9O2 — CID 155270167

IUPAC4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)nn2)CC1
InChIInChI=1S/C21H30F3N9O2/c1-31-8-3-15(4-9-31)33-14-17(29-30-33)27-20-26-13-16(21(22,23)24)19(28-20)25-6-2-7-32-10-12-35-11-5-18(32)34/h13-15H,2-12H2,1H3,(H2,25,26,27,28)
InChIKeyGIJNNIDEGWCUOS-UHFFFAOYSA-N
MW497.53 g/mol
LogP2.15
Rot. Bonds8

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

4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155270167) has the molecular formula C21H30F3N9O2 and a molecular weight of 497.53 g/mol. Its IUPAC name is 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155270167
Molecular FormulaC21H30F3N9O2
Molecular Weight497.53 g/mol
Exact Mass497.25
IUPAC Name4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)nn2)CC1
InChIInChI=1S/C21H30F3N9O2/c1-31-8-3-15(4-9-31)33-14-17(29-30-33)27-20-26-13-16(21(22,23)24)19(28-20)25-6-2-7-32-10-12-35-11-5-18(32)34/h13-15H,2-12H2,1H3,(H2,25,26,27,28)
InChIKeyGIJNNIDEGWCUOS-UHFFFAOYSA-N
XLogP2.15
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.53
LogP ≤ 52.15
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-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155270167) is 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)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-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CCC(n2cc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)nn2)CC1.
What is the InChIKey of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is GIJNNIDEGWCUOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30F3N9O2/c1-31-8-3-15(4-9-31)33-14-17(29-30-33)27-20-26-13-16(21(22,23)24)19(28-20)25-6-2-7-32-10-12-35-11-5-18(32)34/h13-15H,2-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 497.53 g/mol, XLogP of 2.15, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[1-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155270167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).