[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol

C19H24F3N5O3S — CID 170952507

IUPAC[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
SMILESCNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)c(C(O)(O)O)c1
InChIInChI=1S/C19H24F3N5O3S/c1-11-4-3-7-27(10-11)16-14(18(20,21)22)9-24-17(26-16)25-15-6-5-12(31-23-2)8-13(15)19(28,29)30/h5-6,8-9,11,23,28-30H,3-4,7,10H2,1-2H3,(H,24,25,26)
InChIKeyGPXRQCASXUFSCB-UHFFFAOYSA-N
MW459.49 g/mol
LogP2.79
Rot. Bonds6

About [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol

[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol (PubChem CID 170952507) has the molecular formula C19H24F3N5O3S and a molecular weight of 459.49 g/mol. Its IUPAC name is [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol.

Molecular Properties

Compound Name[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
PubChem CID170952507
Molecular FormulaC19H24F3N5O3S
Molecular Weight459.49 g/mol
Exact Mass459.16
IUPAC Name[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol
SMILESCNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)c(C(O)(O)O)c1
InChIInChI=1S/C19H24F3N5O3S/c1-11-4-3-7-27(10-11)16-14(18(20,21)22)9-24-17(26-16)25-15-6-5-12(31-23-2)8-13(15)19(28,29)30/h5-6,8-9,11,23,28-30H,3-4,7,10H2,1-2H3,(H,24,25,26)
InChIKeyGPXRQCASXUFSCB-UHFFFAOYSA-N
XLogP2.79
TPSA113.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.49
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol 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-[4-(ethylaminosulfanyl)phenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953905
N-[5-fluoro-2-methyl-4-(propan-2-ylamino)sulfanylphenyl]-4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952516
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
ethane;1-[2-[2-methyl-4-[3-(methylamino)oxetan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]piperidin-3-ol
CID 170954039
1-[4-[[4-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]-3-(propan-2-ylamino)phenyl]piperidin-3-ol
CID 165402853
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
2-[(3S)-1-[2-(4-benzylsulfanyl-2-methylanilino)-5-(trifluoromethyl)pyrimidin-4-yl]pyrrolidin-3-yl]propan-2-ol
CID 171598746
N-(2-methoxyphenyl)-4-pyrrolidin-1-yl-5-(trifluoromethyl)pyrimidin-2-amine
CID 123660110
1-[4-[[4-(2,3-dimethylpyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402825
4-(3-methylpiperidin-1-yl)-N-[2-methyl-4-[(7-propan-2-yl-7-azaspiro[3.5]nonan-2-yl)sulfanyl]phenyl]-5-propylpyrimidin-2-amine
CID 170952616
N-methyl-4-(3-methylpiperidin-1-yl)quinazolin-2-amine
CID 80764711
(3R)-1-[4-[[4-(3,3-difluoropyrrolidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]piperidin-3-ol
CID 165402834

Frequently Asked Questions

What is the IUPAC name of [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol?
The IUPAC name of [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol (CID 170952507) is [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol.
What is the SMILES notation for [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol?
The canonical SMILES for [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol is CNSc1ccc(Nc2ncc(C(F)(F)F)c(N3CCCC(C)C3)n2)c(C(O)(O)O)c1.
What is the InChIKey of [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol?
The InChIKey is GPXRQCASXUFSCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24F3N5O3S/c1-11-4-3-7-27(10-11)16-14(18(20,21)22)9-24-17(26-16)25-15-6-5-12(31-23-2)8-13(15)19(28,29)30/h5-6,8-9,11,23,28-30H,3-4,7,10H2,1-2H3,(H,24,25,26).
What are the key properties of [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol?
[5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol has a molecular weight of 459.49 g/mol, XLogP of 2.79, 6 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(methylaminosulfanyl)-2-[[4-(3-methylpiperidin-1-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]methanetriol is sourced from PubChem (CID 170952507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).