4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C28H38F3N7O2 — CID 155269642

IUPAC4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN(C)[C@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1
InChIInChI=1S/C28H38F3N7O2/c1-36(2)21-8-12-38(18-21)20-6-7-24(22(16-20)19-4-5-19)34-27-33-17-23(28(29,30)31)26(35-27)32-10-3-11-37-13-15-40-14-9-25(37)39/h6-7,16-17,19,21H,3-5,8-15,18H2,1-2H3,(H2,32,33,34,35)/t21-/m0/s1
InChIKeyCVVFWGFFDJLLKE-NRFANRHFSA-N
MW561.65 g/mol
LogP4.31
Rot. Bonds10

About 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 155269642) has the molecular formula C28H38F3N7O2 and a molecular weight of 561.65 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID155269642
Molecular FormulaC28H38F3N7O2
Molecular Weight561.65 g/mol
Exact Mass561.30
IUPAC Name4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN(C)[C@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1
InChIInChI=1S/C28H38F3N7O2/c1-36(2)21-8-12-38(18-21)20-6-7-24(22(16-20)19-4-5-19)34-27-33-17-23(28(29,30)31)26(35-27)32-10-3-11-37-13-15-40-14-9-25(37)39/h6-7,16-17,19,21H,3-5,8-15,18H2,1-2H3,(H2,32,33,34,35)/t21-/m0/s1
InChIKeyCVVFWGFFDJLLKE-NRFANRHFSA-N
XLogP4.31
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.65
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-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-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 155269642) is 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN(C)[C@H]1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)c(C3CC3)c2)C1.
What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is CVVFWGFFDJLLKE-NRFANRHFSA-N. The full InChI is InChI=1S/C28H38F3N7O2/c1-36(2)21-8-12-38(18-21)20-6-7-24(22(16-20)19-4-5-19)34-27-33-17-23(28(29,30)31)26(35-27)32-10-3-11-37-13-15-40-14-9-25(37)39/h6-7,16-17,19,21H,3-5,8-15,18H2,1-2H3,(H2,32,33,34,35)/t21-/m0/s1.
What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[2-cyclopropyl-4-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 561.65 g/mol, XLogP of 4.31, 10 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-[(3S)-3-(dimethylamino)pyrrolidin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 155269642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).