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

C26H34F3N7O2 — CID 155269725

IUPAC4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESO=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H34F3N7O2/c27-26(28,29)21-16-32-25(34-24(21)31-7-1-10-36-11-2-14-38-17-23(36)37)33-22-6-5-19(15-20(22)18-3-4-18)35-12-8-30-9-13-35/h5-6,15-16,18,30H,1-4,7-14,17H2,(H2,31,32,33,34)
InChIKeySEWZZCOEMMFAIM-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.58
Rot. Bonds9

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

4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (PubChem CID 155269725) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one.

Molecular Properties

Compound Name4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
PubChem CID155269725
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Name4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
SMILESO=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F
InChIInChI=1S/C26H34F3N7O2/c27-26(28,29)21-16-32-25(34-24(21)31-7-1-10-36-11-2-14-38-17-23(36)37)33-22-6-5-19(15-20(22)18-3-4-18)35-12-8-30-9-13-35/h5-6,15-16,18,30H,1-4,7-14,17H2,(H2,31,32,33,34)
InChIKeySEWZZCOEMMFAIM-UHFFFAOYSA-N
XLogP3.58
TPSA94.65 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.58
H-Bond Donors ≤ 53
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-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The IUPAC name of 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one (CID 155269725) is 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-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-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The canonical SMILES for 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is O=C1COCCCN1CCCNc1nc(Nc2ccc(N3CCNCC3)cc2C2CC2)ncc1C(F)(F)F.
What is the InChIKey of 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
The InChIKey is SEWZZCOEMMFAIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O2/c27-26(28,29)21-16-32-25(34-24(21)31-7-1-10-36-11-2-14-38-17-23(36)37)33-22-6-5-19(15-20(22)18-3-4-18)35-12-8-30-9-13-35/h5-6,15-16,18,30H,1-4,7-14,17H2,(H2,31,32,33,34).
What are the key properties of 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one?
4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one has a molecular weight of 533.60 g/mol, XLogP of 3.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-(2-cyclopropyl-4-piperazin-1-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one is sourced from PubChem (CID 155269725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).