2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

C19H17Cl2F6N5S — CID 123454424

IUPAC2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCCC(CC)Sc1nc(C(F)(F)F)c2c(NC)n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2n1
InChIInChI=1S/C19H17Cl2F6N5S/c1-4-9(5-2)33-17-29-14(19(25,26)27)12-15(30-17)31-32(16(12)28-3)13-10(20)6-8(7-11(13)21)18(22,23)24/h6-7,9,28H,4-5H2,1-3H3
InChIKeyDWJIKACIWFTBBW-UHFFFAOYSA-N
MW532.34 g/mol
LogP7.48
Rot. Bonds6

About 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine

2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (PubChem CID 123454424) has the molecular formula C19H17Cl2F6N5S and a molecular weight of 532.34 g/mol. Its IUPAC name is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.

Molecular Properties

Compound Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
PubChem CID123454424
Molecular FormulaC19H17Cl2F6N5S
Molecular Weight532.34 g/mol
Exact Mass531.05
IUPAC Name2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
SMILESCCC(CC)Sc1nc(C(F)(F)F)c2c(NC)n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2n1
InChIInChI=1S/C19H17Cl2F6N5S/c1-4-9(5-2)33-17-29-14(19(25,26)27)12-15(30-17)31-32(16(12)28-3)13-10(20)6-8(7-11(13)21)18(22,23)24/h6-7,9,28H,4-5H2,1-3H3
InChIKeyDWJIKACIWFTBBW-UHFFFAOYSA-N
XLogP7.48
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.34
LogP ≤ 57.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-6-propan-2-yl-2-(2,4,6-trichlorophenyl)-4-(trifluoromethyl)pyrazolo[3,4-b]pyridin-3-amine
CID 123991098
6-(3-chlorophenyl)sulfanyl-2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine
CID 123278195
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N,N-diethyl-5-(trifluoromethylsulfanyl)-1,2,4-triazol-3-amine
CID 18914401
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(ethoxymethylamino)-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10114586
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(methylamino)-4-nitropyrazole-3-carbonitrile
CID 68515521
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-N-ethylpyrazol-5-amine
CID 19862621
2-[2-chloro-4-(trifluoromethyl)phenyl]-N,6-dimethyl-4-(trifluoromethyl)pyrazolo[4,3-c]pyridin-3-amine
CID 144685154
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-hydroxy-N'-methyl-5-(methylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carboximidamide
CID 140509425
1-[5-amino-3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-4-yl]-N-methylpropane-1-sulfonamide
CID 154218608
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-(propoxymethylamino)-4-(trifluoromethylsulfanyl)pyrazole-3-carbonitrile
CID 86599993
1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-5-methyl-3-(trifluoromethyl)pyrazole-4-carbonitrile
CID 10110800
N-butyl-3-tert-butyl-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-nitropyrazol-5-amine
CID 14098147

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The IUPAC name of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine (CID 123454424) is 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine.
What is the SMILES notation for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The canonical SMILES for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is CCC(CC)Sc1nc(C(F)(F)F)c2c(NC)n(-c3c(Cl)cc(C(F)(F)F)cc3Cl)nc2n1.
What is the InChIKey of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
The InChIKey is DWJIKACIWFTBBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17Cl2F6N5S/c1-4-9(5-2)33-17-29-14(19(25,26)27)12-15(30-17)31-32(16(12)28-3)13-10(20)6-8(7-11(13)21)18(22,23)24/h6-7,9,28H,4-5H2,1-3H3.
What are the key properties of 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine?
2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine has a molecular weight of 532.34 g/mol, XLogP of 7.48, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-dichloro-4-(trifluoromethyl)phenyl]-N-methyl-6-pentan-3-ylsulfanyl-4-(trifluoromethyl)pyrazolo[3,4-d]pyrimidin-3-amine is sourced from PubChem (CID 123454424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).