6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

C16H18F3N5O2S — CID 163290527

IUPAC6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-27(25,26)16-22-13(21-10-6-11(17)15(19)12(18)7-10)8-14(23-16)24-4-2-9(20)3-5-24/h6-9H,2-5,20H2,1H3,(H,21,22,23)
InChIKeyPYOZLSUKOFBLIR-UHFFFAOYSA-N
MW401.41 g/mol
LogP1.97
Rot. Bonds4

About 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine

6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (PubChem CID 163290527) has the molecular formula C16H18F3N5O2S and a molecular weight of 401.41 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
PubChem CID163290527
Molecular FormulaC16H18F3N5O2S
Molecular Weight401.41 g/mol
Exact Mass401.11
IUPAC Name6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H18F3N5O2S/c1-27(25,26)16-22-13(21-10-6-11(17)15(19)12(18)7-10)8-14(23-16)24-4-2-9(20)3-5-24/h6-9H,2-5,20H2,1H3,(H,21,22,23)
InChIKeyPYOZLSUKOFBLIR-UHFFFAOYSA-N
XLogP1.97
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

N4-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290502
N-(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-6-piperazin-1-yl-pyrimidin-4-amine
CID 163290509
2-methylsulfonyl-N6-(4-piperidyl)-N4-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 163290512
2-methylsulfonyl-6-piperazin-1-yl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine
CID 163290531
N4-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-N6-(4-piperidyl)pyrimidine-4,6-diamine
CID 163290533
N-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-6-piperazin-1-yl-pyrimidin-4-amine
CID 163290535
N4,N6-bis(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290541
2-N-(4-fluorophenyl)-4-N-(1-methylpiperidin-4-yl)-6-propylpyrimidine-2,4-diamine
CID 44526625
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine;hydrochloride
CID 164612269
4-N-(4-aminocyclohexyl)-6-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164612270
4-N-(4-aminocyclohexyl)-6-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidine-4,6-diamine
CID 164613391
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
CID 164620131

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The IUPAC name of 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine (CID 163290527) is 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is CS(=O)(=O)c1nc(Nc2cc(F)c(F)c(F)c2)cc(N2CCC(N)CC2)n1.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
The InChIKey is PYOZLSUKOFBLIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18F3N5O2S/c1-27(25,26)16-22-13(21-10-6-11(17)15(19)12(18)7-10)8-14(23-16)24-4-2-9(20)3-5-24/h6-9H,2-5,20H2,1H3,(H,21,22,23).
What are the key properties of 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine?
6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine has a molecular weight of 401.41 g/mol, XLogP of 1.97, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-(3,4,5-trifluorophenyl)pyrimidin-4-amine is sourced from PubChem (CID 163290527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).