N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine

C24H25ClF3N5OS — CID 156697668

IUPACN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine
SMILESCN1CCN(CCSc2nccc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)n2)CC1
InChIInChI=1S/C24H25ClF3N5OS/c1-32-9-11-33(12-10-32)13-14-35-23-29-8-7-22(31-23)30-18-5-6-21(20(25)16-18)34-19-4-2-3-17(15-19)24(26,27)28/h2-8,15-16H,9-14H2,1H3,(H,29,30,31)
InChIKeyHDCDNVGVNWJYON-UHFFFAOYSA-N
MW524.01 g/mol
LogP6.02
Rot. Bonds8

About N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine (PubChem CID 156697668) has the molecular formula C24H25ClF3N5OS and a molecular weight of 524.01 g/mol. Its IUPAC name is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine
PubChem CID156697668
Molecular FormulaC24H25ClF3N5OS
Molecular Weight524.01 g/mol
Exact Mass523.14
IUPAC NameN-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine
SMILESCN1CCN(CCSc2nccc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)n2)CC1
InChIInChI=1S/C24H25ClF3N5OS/c1-32-9-11-33(12-10-32)13-14-35-23-29-8-7-22(31-23)30-18-5-6-21(20(25)16-18)34-19-4-2-3-17(15-19)24(26,27)28/h2-8,15-16H,9-14H2,1H3,(H,29,30,31)
InChIKeyHDCDNVGVNWJYON-UHFFFAOYSA-N
XLogP6.02
TPSA53.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.01
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine with MolForge

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

Launch Full Analysis

Related Compounds

N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2H-pyrrol-3-amine
CID 141205664
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethoxy]pyrimidin-4-amine
CID 156697670
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-5-[2-(2-methylsulfanylethoxy)ethyl]pyrrolo[3,2-d]pyrimidin-4-amine
CID 67520384
5-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]pentan-1-ol
CID 56850806
N-(1-methylpiperidin-4-yl)-N-(2-pyrrolidin-1-ylethyl)-4-[[4-[3-(trifluoromethyl)anilino]pyrimidin-2-yl]amino]benzamide
CID 25061536
4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]-8,9-dihydro-7H-pyrimido[4,5-b]azepine-6-carboxylic acid
CID 59484759
N-(3-chloro-4-methoxyphenyl)-4-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 112888005
3-[[4-[3-chloro-4-(3-chlorophenoxy)anilino]pyrimidin-2-yl]amino]benzamide;hydrochloride
CID 44532669
N-[2-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]ethyl]-3-hydroxy-3-methylbutanamide
CID 11620908
3-[4-[3-chloro-4-[3-(trifluoromethyl)phenoxy]anilino]pyrrolo[3,2-d]pyrimidin-5-yl]-N-(2-methylsulfonylethyl)propanamide;hydrochloride
CID 67520514
6-chloro-2-fluoro-3-[3-(trifluoromethyl)phenoxy]pyridine
CID 157036896
2-N-(4-tert-butylphenyl)-4-N-(3-chloro-4-methoxyphenyl)pyrimidine-2,4-diamine
CID 112903407

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine?
The IUPAC name of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine (CID 156697668) is N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine is CN1CCN(CCSc2nccc(Nc3ccc(Oc4cccc(C(F)(F)F)c4)c(Cl)c3)n2)CC1.
What is the InChIKey of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine?
The InChIKey is HDCDNVGVNWJYON-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25ClF3N5OS/c1-32-9-11-33(12-10-32)13-14-35-23-29-8-7-22(31-23)30-18-5-6-21(20(25)16-18)34-19-4-2-3-17(15-19)24(26,27)28/h2-8,15-16H,9-14H2,1H3,(H,29,30,31).
What are the key properties of N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine?
N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine has a molecular weight of 524.01 g/mol, XLogP of 6.02, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[3-(trifluoromethyl)phenoxy]phenyl]-2-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 156697668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).