4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine

C28H37F4N7S — CID 172802845

IUPAC4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine
SMILESCCCN1CCN(c2cnc(CNc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN(C)CC(C)C)s3)cn2)CC1
InChIInChI=1S/C28H37F4N7S/c1-5-6-38-7-9-39(10-8-38)25-16-33-23(14-34-25)15-35-27-36-26(24(40-27)18-37(4)17-19(2)3)20-11-21(28(30,31)32)13-22(29)12-20/h11-14,16,19H,5-10,15,17-18H2,1-4H3,(H,35,36)
InChIKeyRCIGZJRLYLRTKJ-UHFFFAOYSA-N
MW579.71 g/mol
LogP5.99
Rot. Bonds11

About 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine

4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine (PubChem CID 172802845) has the molecular formula C28H37F4N7S and a molecular weight of 579.71 g/mol. Its IUPAC name is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine
PubChem CID172802845
Molecular FormulaC28H37F4N7S
Molecular Weight579.71 g/mol
Exact Mass579.28
IUPAC Name4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine
SMILESCCCN1CCN(c2cnc(CNc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN(C)CC(C)C)s3)cn2)CC1
InChIInChI=1S/C28H37F4N7S/c1-5-6-38-7-9-39(10-8-38)25-16-33-23(14-34-25)15-35-27-36-26(24(40-27)18-37(4)17-19(2)3)20-11-21(28(30,31)32)13-22(29)12-20/h11-14,16,19H,5-10,15,17-18H2,1-4H3,(H,35,36)
InChIKeyRCIGZJRLYLRTKJ-UHFFFAOYSA-N
XLogP5.99
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.71
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine with MolForge

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Related Compounds

3-[4-[5-[2-[5-[[di(propan-2-yl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 161290721
1-[5-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[2-methoxyethyl(2-methylpropyl)amino]methyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperidine-4-carboxylic acid
CID 118630425
N-[5-[[ethyl(methyl)amino]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]acetamide
CID 131996935
2-methyl-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]propan-1-amine
CID 107378980
2-[4-[5-[[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]carbamoyl]pyrazin-2-yl]piperazin-1-yl]acetic acid
CID 162005329
2-[4-[5-[2-[4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[(2R)-2-methylpyrrolidin-1-yl]methyl]-1,3-thiazol-2-yl]acetyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 148537044
sodium 3-[4-[6-[[5-(diethylaminomethyl)-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]methyl]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoate
CID 159186877
ethane;3-[4-[5-[[5-[(2-methylpyrrolidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 144971875
diethyl-[[4-[3-fluoro-5-(trifluoromethyl)phenyl]-2-[[6-[4-(3-methoxy-3-oxopropyl)piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazol-5-yl]methyl]-methylazanium
CID 162566990
N-[5-[(2-methylpiperidin-1-yl)methyl]-4-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]-5-[4-(3-oxopropyl)piperazin-1-yl]pyrazine-2-carboxamide
CID 138638850
3-[4-[6-[[5-[[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]methyl]-4-[3-fluoro-5-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]amino]-2-methylpyrimidin-4-yl]piperazin-1-yl]propanoic acid
CID 130254100
3-[4-[5-[[5-[[(2R)-2-ethylpyrrolidin-1-yl]methyl]-4-[3-(trifluoromethyl)phenyl]-1,3-thiazol-2-yl]carbamoyl]pyrazin-2-yl]piperazin-1-yl]propanoic acid
CID 129016314

Frequently Asked Questions

What is the IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine?
The IUPAC name of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine (CID 172802845) is 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine?
The canonical SMILES for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine is CCCN1CCN(c2cnc(CNc3nc(-c4cc(F)cc(C(F)(F)F)c4)c(CN(C)CC(C)C)s3)cn2)CC1.
What is the InChIKey of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine?
The InChIKey is RCIGZJRLYLRTKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37F4N7S/c1-5-6-38-7-9-39(10-8-38)25-16-33-23(14-34-25)15-35-27-36-26(24(40-27)18-37(4)17-19(2)3)20-11-21(28(30,31)32)13-22(29)12-20/h11-14,16,19H,5-10,15,17-18H2,1-4H3,(H,35,36).
What are the key properties of 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine?
4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine has a molecular weight of 579.71 g/mol, XLogP of 5.99, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-fluoro-5-(trifluoromethyl)phenyl]-5-[[methyl(2-methylpropyl)amino]methyl]-N-[[5-(4-propylpiperazin-1-yl)pyrazin-2-yl]methyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 172802845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).