N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C19H24F3N5S — CID 170953905

IUPACN-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C19H24F3N5S/c1-3-24-28-15-8-6-14(7-9-15)25-18-23-11-16(19(20,21)22)17(26-18)27-10-4-5-13(2)12-27/h6-9,11,13,24H,3-5,10,12H2,1-2H3,(H,23,25,26)
InChIKeyZKEWEQOLJOQEME-UHFFFAOYSA-N
MW411.50 g/mol
LogP5.09
Rot. Bonds6

About N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170953905) has the molecular formula C19H24F3N5S and a molecular weight of 411.50 g/mol. Its IUPAC name is N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170953905
Molecular FormulaC19H24F3N5S
Molecular Weight411.50 g/mol
Exact Mass411.17
IUPAC NameN-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCCNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)cc1
InChIInChI=1S/C19H24F3N5S/c1-3-24-28-15-8-6-14(7-9-15)25-18-23-11-16(19(20,21)22)17(26-18)27-10-4-5-13(2)12-27/h6-9,11,13,24H,3-5,10,12H2,1-2H3,(H,23,25,26)
InChIKeyZKEWEQOLJOQEME-UHFFFAOYSA-N
XLogP5.09
TPSA53.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.50
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-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

[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
CID 170952507
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952516
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
(3S)-1-[2-(4-morpholin-4-ylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-ol
CID 165402838
1-(3-chlorophenyl)-4-methylpiperazine;N-[4-(cyclohexylamino)sulfanyl-2-methylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine;piperidine-2,6-dione
CID 170954056
N-[1-[2-(4-carbamoylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]carbamate
CID 21080320
4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-N-[4-(3-morpholin-4-ylazetidin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 165402850
5-(3-methylpiperidin-1-yl)-N-[3-(trifluoromethyl)phenyl]-1,2,4-triazin-3-amine
CID 112960645
3-[(3S)-3-methylpiperidin-1-yl]-4-(trifluoromethyl)pyridine
CID 175211299
5-(1,1-difluoroethyl)-N-[4-(3,7-dimethyldecan-5-ylamino)sulfanyl-2-fluorophenyl]-4-(3-methylpiperidin-1-yl)pyrimidin-2-amine;4-ethyl-1-[(E)-3-fluorobut-2-enyl]piperidine
CID 170953139
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110

Frequently Asked Questions

What is the IUPAC name of N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170953905) is N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is CCNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)cc1.
What is the InChIKey of N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is ZKEWEQOLJOQEME-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5S/c1-3-24-28-15-8-6-14(7-9-15)25-18-23-11-16(19(20,21)22)17(26-18)27-10-4-5-13(2)12-27/h6-9,11,13,24H,3-5,10,12H2,1-2H3,(H,23,25,26).
What are the key properties of N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 411.50 g/mol, XLogP of 5.09, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170953905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).