4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

C26H33F3N6O3 — CID 155269922

IUPAC4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESO=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34/h5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33)
InChIKeyFSXMLPMNBPESPK-UHFFFAOYSA-N
MW534.58 g/mol
LogP4.00
Rot. Bonds9

About 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one

4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269922) has the molecular formula C26H33F3N6O3 and a molecular weight of 534.58 g/mol. Its IUPAC name is 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155269922
Molecular FormulaC26H33F3N6O3
Molecular Weight534.58 g/mol
Exact Mass534.26
IUPAC Name4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESO=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H33F3N6O3/c27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34/h5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33)
InChIKeyFSXMLPMNBPESPK-UHFFFAOYSA-N
XLogP4.00
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500534.58
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269922) is 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.
What is the SMILES notation for 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCOCC3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is FSXMLPMNBPESPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F3N6O3/c27-26(28,29)21-16-31-25(33-24(21)30-7-1-8-35-9-2-12-38-17-23(35)36)32-22-6-5-19(15-20(22)18-3-4-18)34-10-13-37-14-11-34/h5-6,15-16,18H,1-4,7-14,17H2,(H2,30,31,32,33).
What are the key properties of 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 534.58 g/mol, XLogP of 4.00, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-cyclopropyl-4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).