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

C27H36F3N7O2 — CID 155269647

IUPAC4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C27H36F3N7O2/c1-18-13-19(37-15-20-5-6-21(16-37)35(20)2)7-8-23(18)33-26-32-14-22(27(28,29)30)25(34-26)31-9-3-10-36-11-4-12-39-17-24(36)38/h7-8,13-14,20-21H,3-6,9-12,15-17H2,1-2H3,(H2,31,32,33,34)/t20-,21+
InChIKeyKWCFNMWYHQFCHZ-OYRHEFFESA-N
MW547.63 g/mol
LogP3.88
Rot. Bonds8

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

4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269647) has the molecular formula C27H36F3N7O2 and a molecular weight of 547.63 g/mol. Its IUPAC name is 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155269647
Molecular FormulaC27H36F3N7O2
Molecular Weight547.63 g/mol
Exact Mass547.29
IUPAC Name4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESCc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1
InChIInChI=1S/C27H36F3N7O2/c1-18-13-19(37-15-20-5-6-21(16-37)35(20)2)7-8-23(18)33-26-32-14-22(27(28,29)30)25(34-26)31-9-3-10-36-11-4-12-39-17-24(36)38/h7-8,13-14,20-21H,3-6,9-12,15-17H2,1-2H3,(H2,31,32,33,34)/t20-,21+
InChIKeyKWCFNMWYHQFCHZ-OYRHEFFESA-N
XLogP3.88
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.63
LogP ≤ 53.88
H-Bond Donors ≤ 52
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-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269647) is 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is Cc1cc(N2C[C@H]3CC[C@@H](C2)N3C)ccc1Nc1ncc(C(F)(F)F)c(NCCCN2CCCOCC2=O)n1.
What is the InChIKey of 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is KWCFNMWYHQFCHZ-OYRHEFFESA-N. The full InChI is InChI=1S/C27H36F3N7O2/c1-18-13-19(37-15-20-5-6-21(16-37)35(20)2)7-8-23(18)33-26-32-14-22(27(28,29)30)25(34-26)31-9-3-10-36-11-4-12-39-17-24(36)38/h7-8,13-14,20-21H,3-6,9-12,15-17H2,1-2H3,(H2,31,32,33,34)/t20-,21+.
What are the key properties of 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 547.63 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[2-methyl-4-[(1R,5S)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).