N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

C24H30F3N7OS — CID 170954031

IUPACN-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)CCCCN2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H30F3N7OS/c1-17-13-19(36(35)12-4-3-9-34-10-7-28-8-11-34)5-6-21(17)31-23-29-15-20(24(25,26)27)22(32-23)18-14-30-33(2)16-18/h5-6,13-16,28H,3-4,7-12H2,1-2H3,(H,29,31,32)
InChIKeyYIBHINAIFPCEIM-UHFFFAOYSA-N
MW521.61 g/mol
LogP3.74
Rot. Bonds9

About N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine

N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (PubChem CID 170954031) has the molecular formula C24H30F3N7OS and a molecular weight of 521.61 g/mol. Its IUPAC name is N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
PubChem CID170954031
Molecular FormulaC24H30F3N7OS
Molecular Weight521.61 g/mol
Exact Mass521.22
IUPAC NameN-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
SMILESCc1cc(S(=O)CCCCN2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1
InChIInChI=1S/C24H30F3N7OS/c1-17-13-19(36(35)12-4-3-9-34-10-7-28-8-11-34)5-6-21(17)31-23-29-15-20(24(25,26)27)22(32-23)18-14-30-33(2)16-18/h5-6,13-16,28H,3-4,7-12H2,1-2H3,(H,29,31,32)
InChIKeyYIBHINAIFPCEIM-UHFFFAOYSA-N
XLogP3.74
TPSA87.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.61
LogP ≤ 53.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-ethyl-5-methylhexyl)sulfinyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170953678
N-[4-(4-ethylcyclohexyl)sulfonyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952188
N-[2-methyl-4-(4-propan-2-ylpiperidin-1-yl)sulfonylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 171598582
ethane;N-[4-(4-ethylcyclohexyl)sulfanyl-2-methylphenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952957
N-(2-methyl-4-piperidin-4-ylsulfonylcyclohexa-1,3-dien-5-yn-1-yl)-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952768
4-chloro-N-(2-methyl-4-piperazin-1-ylphenyl)-5-(trifluoromethyl)pyrimidin-2-amine
CID 123924474
4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]piperidine-1-sulfonyl chloride
CID 177052267
4-(1-methylpyrazol-4-yl)-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]-5-(trifluoromethyl)pyrimidin-2-amine
CID 170952471
4-[[4-(1-ethylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]-N-[2-methyl-5-(morpholin-4-ylmethyl)phenyl]benzamide
CID 127025205
2-N-(4-bromo-2-methylphenyl)-4-N-methyl-5-(trifluoromethyl)pyrimidine-2,4-diamine;4-N-methyl-2-N-[2-methyl-4-(1-methylpyrazol-4-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine;1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 158058204
3-[3-methyl-4-[2-[3-[3-methyl-4-[[4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfonylcyclobutyl]-2,7-diazaspiro[3.5]nonan-7-yl]-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
CID 170951974
1-[3-fluoro-4-[[4-[1-(2-hydroxy-2-methylpropyl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]sulfanylpiperidine-4-carboxylic acid
CID 177052197

Frequently Asked Questions

What is the IUPAC name of N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The IUPAC name of N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine (CID 170954031) is N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine.
What is the SMILES notation for N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The canonical SMILES for N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is Cc1cc(S(=O)CCCCN2CCNCC2)ccc1Nc1ncc(C(F)(F)F)c(-c2cnn(C)c2)n1.
What is the InChIKey of N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
The InChIKey is YIBHINAIFPCEIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30F3N7OS/c1-17-13-19(36(35)12-4-3-9-34-10-7-28-8-11-34)5-6-21(17)31-23-29-15-20(24(25,26)27)22(32-23)18-14-30-33(2)16-18/h5-6,13-16,28H,3-4,7-12H2,1-2H3,(H,29,31,32).
What are the key properties of N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine?
N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine has a molecular weight of 521.61 g/mol, XLogP of 3.74, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-methyl-4-(4-piperazin-1-ylbutylsulfinyl)phenyl]-4-(1-methylpyrazol-4-yl)-5-(trifluoromethyl)pyrimidin-2-amine is sourced from PubChem (CID 170954031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).