4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

C22H34F3N7O2 — CID 177204421

IUPAC4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN1CCN(C2CC(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)C2)CC1
InChIInChI=1S/C22H34F3N7O2/c1-30-6-8-31(9-7-30)17-13-16(14-17)28-21-27-15-18(22(23,24)25)20(29-21)26-4-2-5-32-10-12-34-11-3-19(32)33/h15-17H,2-14H2,1H3,(H2,26,27,28,29)
InChIKeyPTZZXTIICGUISU-UHFFFAOYSA-N
MW485.56 g/mol
LogP1.74
Rot. Bonds8

About 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one

4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (PubChem CID 177204421) has the molecular formula C22H34F3N7O2 and a molecular weight of 485.56 g/mol. Its IUPAC name is 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.

Molecular Properties

Compound Name4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
PubChem CID177204421
Molecular FormulaC22H34F3N7O2
Molecular Weight485.56 g/mol
Exact Mass485.27
IUPAC Name4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
SMILESCN1CCN(C2CC(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)C2)CC1
InChIInChI=1S/C22H34F3N7O2/c1-30-6-8-31(9-7-30)17-13-16(14-17)28-21-27-15-18(22(23,24)25)20(29-21)26-4-2-5-32-10-12-34-11-3-19(32)33/h15-17H,2-14H2,1H3,(H2,26,27,28,29)
InChIKeyPTZZXTIICGUISU-UHFFFAOYSA-N
XLogP1.74
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.56
LogP ≤ 51.74
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-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The IUPAC name of 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one (CID 177204421) is 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one.
What is the SMILES notation for 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The canonical SMILES for 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is CN1CCN(C2CC(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCCC4=O)n3)C2)CC1.
What is the InChIKey of 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
The InChIKey is PTZZXTIICGUISU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34F3N7O2/c1-30-6-8-31(9-7-30)17-13-16(14-17)28-21-27-15-18(22(23,24)25)20(29-21)26-4-2-5-32-10-12-34-11-3-19(32)33/h15-17H,2-14H2,1H3,(H2,26,27,28,29).
What are the key properties of 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one?
4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one has a molecular weight of 485.56 g/mol, XLogP of 1.74, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[2-[[3-(4-methylpiperazin-1-yl)cyclobutyl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one is sourced from PubChem (CID 177204421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).