4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C27H36F3N7O2 — CID 155269610

IUPAC4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C27H36F3N7O2/c1-2-18-14-21(37-16-19-4-5-20(17-37)33-19)6-7-23(18)34-26-32-15-22(27(28,29)30)25(35-26)31-9-3-10-36-11-13-39-12-8-24(36)38/h6-7,14-15,19-20,33H,2-5,8-13,16-17H2,1H3,(H2,31,32,34,35)/t19-,20+
InChIKeyGJTCEEQWDPSDLY-BGYRXZFFSA-N
MW547.63 g/mol
LogP3.79
Rot. Bonds9

About 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269610) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155269610
Molecular FormulaC27H36F3N7O2
Molecular Weight547.63 g/mol
Exact Mass547.29
IUPAC Name4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCCc1cc(N2C[C@H]3CC[C@@H](C2)N3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1
InChIInChI=1S/C27H36F3N7O2/c1-2-18-14-21(37-16-19-4-5-20(17-37)33-19)6-7-23(18)34-26-32-15-22(27(28,29)30)25(35-26)31-9-3-10-36-11-13-39-12-8-24(36)38/h6-7,14-15,19-20,33H,2-5,8-13,16-17H2,1H3,(H2,31,32,34,35)/t19-,20+
InChIKeyGJTCEEQWDPSDLY-BGYRXZFFSA-N
XLogP3.79
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269610) is 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CCc1cc(N2C[C@H]3CC[C@@H](C2)N3)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCOCCC2=O)n1.
What is the InChIKey of 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is GJTCEEQWDPSDLY-BGYRXZFFSA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-2-18-14-21(37-16-19-4-5-20(17-37)33-19)6-7-23(18)34-26-32-15-22(27(28,29)30)25(35-26)31-9-3-10-36-11-13-39-12-8-24(36)38/h6-7,14-15,19-20,33H,2-5,8-13,16-17H2,1H3,(H2,31,32,34,35)/t19-,20+.
What are the key properties of 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 547.63 g/mol, XLogP of 3.79, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[4-[(1S,5R)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).