1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

C28H31F3N6O2 — CID 148783850

IUPAC1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35)
InChIKeyOKVJTUWSDPSVFV-UHFFFAOYSA-N
MW540.59 g/mol
LogP4.91
Rot. Bonds10

About 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one

1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (PubChem CID 148783850) has the molecular formula C28H31F3N6O2 and a molecular weight of 540.59 g/mol. Its IUPAC name is 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.

Molecular Properties

Compound Name1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
PubChem CID148783850
Molecular FormulaC28H31F3N6O2
Molecular Weight540.59 g/mol
Exact Mass540.25
IUPAC Name1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one
SMILESC=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1
InChIInChI=1S/C28H31F3N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35)
InChIKeyOKVJTUWSDPSVFV-UHFFFAOYSA-N
XLogP4.91
TPSA82.62 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.59
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one with MolForge

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Related Compounds

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N-(3-((2-((4-((1-(2-fluoroethyl)azetidin-3-yl)amino)-2-methoxyphenyl)amino)-5-(trifluoromethyl)pyrimidin-4-yl)amino)phenyl)acrylamide
CID 56968072

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The IUPAC name of 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one (CID 148783850) is 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one.
What is the SMILES notation for 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The canonical SMILES for 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is C=CC(=O)Cc1cccc(CNc2nc(Nc3ccc(N4CCN(C)CC4)cc3OC)ncc2C(F)(F)F)c1.
What is the InChIKey of 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
The InChIKey is OKVJTUWSDPSVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31F3N6O2/c1-4-22(38)15-19-6-5-7-20(14-19)17-32-26-23(28(29,30)31)18-33-27(35-26)34-24-9-8-21(16-25(24)39-3)37-12-10-36(2)11-13-37/h4-9,14,16,18H,1,10-13,15,17H2,2-3H3,(H2,32,33,34,35).
What are the key properties of 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one?
1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one has a molecular weight of 540.59 g/mol, XLogP of 4.91, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[[2-[2-methoxy-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]methyl]phenyl]but-3-en-2-one is sourced from PubChem (CID 148783850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).