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

C22H32F3N9O2 — CID 155270374

IUPAC3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCCc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C22H32F3N9O2/c1-3-17-19(31-34(30-17)15-6-11-32(2)12-7-15)29-20-27-14-16(22(23,24)25)18(28-20)26-8-4-9-33-10-5-13-36-21(33)35/h14-15H,3-13H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyQOOQMFRCLALMEC-UHFFFAOYSA-N
MW511.55 g/mol
LogP3.30
Rot. Bonds9

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

3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (PubChem CID 155270374) has the molecular formula C22H32F3N9O2 and a molecular weight of 511.55 g/mol. Its IUPAC name is 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
PubChem CID155270374
Molecular FormulaC22H32F3N9O2
Molecular Weight511.55 g/mol
Exact Mass511.26
IUPAC Name3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
SMILESCCc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1
InChIInChI=1S/C22H32F3N9O2/c1-3-17-19(31-34(30-17)15-6-11-32(2)12-7-15)29-20-27-14-16(22(23,24)25)18(28-20)26-8-4-9-33-10-5-13-36-21(33)35/h14-15H,3-13H2,1-2H3,(H2,26,27,28,29,31)
InChIKeyQOOQMFRCLALMEC-UHFFFAOYSA-N
XLogP3.30
TPSA113.33 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.55
LogP ≤ 53.30
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 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one (CID 155270374) is 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is CCc1nn(C2CCN(C)CC2)nc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOC2=O)n1.
What is the InChIKey of 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
The InChIKey is QOOQMFRCLALMEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32F3N9O2/c1-3-17-19(31-34(30-17)15-6-11-32(2)12-7-15)29-20-27-14-16(22(23,24)25)18(28-20)26-8-4-9-33-10-5-13-36-21(33)35/h14-15H,3-13H2,1-2H3,(H2,26,27,28,29,31).
What are the key properties of 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one?
3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one has a molecular weight of 511.55 g/mol, XLogP of 3.30, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[2-[[5-ethyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one is sourced from PubChem (CID 155270374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).