4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C18H24F3N5O2 — CID 177204390

IUPAC4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCCNc1nc(NC23CC(C2)C3)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c19-18(20,21)13-11-23-16(25-17-8-12(9-17)10-17)24-15(13)22-3-1-4-26-5-7-28-6-2-14(26)27/h11-12H,1-10H2,(H2,22,23,24,25)
InChIKeyXHYNZSSFGSTDIA-UHFFFAOYSA-N
MW399.42 g/mol
LogP2.51
Rot. Bonds7

About 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 177204390) has the molecular formula C18H24F3N5O2 and a molecular weight of 399.42 g/mol. Its IUPAC name is 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID177204390
Molecular FormulaC18H24F3N5O2
Molecular Weight399.42 g/mol
Exact Mass399.19
IUPAC Name4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESO=C1CCOCCN1CCCNc1nc(NC23CC(C2)C3)ncc1C(F)(F)F
InChIInChI=1S/C18H24F3N5O2/c19-18(20,21)13-11-23-16(25-17-8-12(9-17)10-17)24-15(13)22-3-1-4-26-5-7-28-6-2-14(26)27/h11-12H,1-10H2,(H2,22,23,24,25)
InChIKeyXHYNZSSFGSTDIA-UHFFFAOYSA-N
XLogP2.51
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.42
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-[3-[[2-(cyclopentylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204418
4-[3-[[2-(prop-1-en-2-ylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155722117
4-[3-[[2-[[5-methyl-2-(1-methylpiperidin-4-yl)triazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270317
4-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270315
4-[3-[[2-[[2-(azetidin-1-ylmethyl)-1,3-thiazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270282
2-methyl-2-[3-methyl-4-[[4-[3-(5-oxo-1,4-oxazepan-4-yl)propylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]pyrazol-1-yl]propanamide
CID 155270138
4-N-[3-(5-methylidene-1,4-oxazepan-4-yl)propyl]-2-N-[1-(2-morpholin-4-ylethyl)cyclopropyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177204470
4-[3-[[2-[4-(3,6-dihydro-2H-pyran-4-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 177204365
4-[3-[[2-[[3-methyl-1-(1-methylpyrrolidin-3-yl)pyrazol-4-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155270101
4-[3-[[2-[2-cyclopropyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283010
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927
4-[3-[[2-(2-cyclopropyl-4-morpholin-2-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 175591067

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 177204390) is 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is O=C1CCOCCN1CCCNc1nc(NC23CC(C2)C3)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is XHYNZSSFGSTDIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24F3N5O2/c19-18(20,21)13-11-23-16(25-17-8-12(9-17)10-17)24-15(13)22-3-1-4-26-5-7-28-6-2-14(26)27/h11-12H,1-10H2,(H2,22,23,24,25).
What are the key properties of 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 399.42 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(1-bicyclo[1.1.1]pentanylamino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 177204390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).