4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one

C26H34F3N7O2 — CID 155269744

IUPAC4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C26H34F3N7O2/c1-34-9-11-35(12-10-34)19-5-6-22(20(15-19)18-3-4-18)32-25-31-16-21(26(27,28)29)24(33-25)30-7-2-8-36-13-14-38-17-23(36)37/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H2,30,31,32,33)
InChIKeyQHKKXNOWBDXXRL-UHFFFAOYSA-N
MW533.60 g/mol
LogP3.53
Rot. Bonds9

About 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one

4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (PubChem CID 155269744) has the molecular formula C26H34F3N7O2 and a molecular weight of 533.60 g/mol. Its IUPAC name is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.

Molecular Properties

Compound Name4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
PubChem CID155269744
Molecular FormulaC26H34F3N7O2
Molecular Weight533.60 g/mol
Exact Mass533.27
IUPAC Name4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one
SMILESCN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)c(C3CC3)c2)CC1
InChIInChI=1S/C26H34F3N7O2/c1-34-9-11-35(12-10-34)19-5-6-22(20(15-19)18-3-4-18)32-25-31-16-21(26(27,28)29)24(33-25)30-7-2-8-36-13-14-38-17-23(36)37/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H2,30,31,32,33)
InChIKeyQHKKXNOWBDXXRL-UHFFFAOYSA-N
XLogP3.53
TPSA85.86 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.60
LogP ≤ 53.53
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-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The IUPAC name of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one (CID 155269744) is 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one.
What is the SMILES notation for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The canonical SMILES for 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is CN1CCN(c2ccc(Nc3ncc(C(F)(F)F)c(NCCCN4CCOCC4=O)n3)c(C3CC3)c2)CC1.
What is the InChIKey of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
The InChIKey is QHKKXNOWBDXXRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34F3N7O2/c1-34-9-11-35(12-10-34)19-5-6-22(20(15-19)18-3-4-18)32-25-31-16-21(26(27,28)29)24(33-25)30-7-2-8-36-13-14-38-17-23(36)37/h5-6,15-16,18H,2-4,7-14,17H2,1H3,(H2,30,31,32,33).
What are the key properties of 4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one?
4-[3-[[2-[2-cyclopropyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one has a molecular weight of 533.60 g/mol, XLogP of 3.53, 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-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]morpholin-3-one is sourced from PubChem (CID 155269744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).