6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine

C16H19ClFN5O2S — CID 163290524

IUPAC6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H19ClFN5O2S/c1-26(24,25)16-21-14(20-11-2-3-13(18)12(17)8-11)9-15(22-16)23-6-4-10(19)5-7-23/h2-3,8-10H,4-7,19H2,1H3,(H,20,21,22)
InChIKeyBFZTWCPNCBZXBN-UHFFFAOYSA-N
MW399.88 g/mol
LogP2.34
Rot. Bonds4

About 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine

6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine (PubChem CID 163290524) has the molecular formula C16H19ClFN5O2S and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
PubChem CID163290524
Molecular FormulaC16H19ClFN5O2S
Molecular Weight399.88 g/mol
Exact Mass399.09
IUPAC Name6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H19ClFN5O2S/c1-26(24,25)16-21-14(20-11-2-3-13(18)12(17)8-11)9-15(22-16)23-6-4-10(19)5-7-23/h2-3,8-10H,4-7,19H2,1H3,(H,20,21,22)
InChIKeyBFZTWCPNCBZXBN-UHFFFAOYSA-N
XLogP2.34
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.88
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
N4,N6-bis(3-chloro-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290541
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
N-(3-chloro-4-fluorophenyl)-2-methylsulfonyl-6-piperazin-1-ylpyrimidin-4-amine;hydrochloride
CID 164620131
4-N-(4-aminocyclohexyl)-2-methylsulfonyl-6-N-(3,4,5-trifluorophenyl)pyrimidine-4,6-diamine
CID 164627060
N4,N6-bis(4-fluorophenyl)-2-methylsulfonyl-pyrimidine-4,6-diamine
CID 163290536
6-(4-amino-1-piperidyl)-N-(3-bromo-4-fluoro-phenyl)-2-methylsulfonyl-pyrimidin-4-amine
CID 163290505

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The IUPAC name of 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine (CID 163290524) is 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Cl)c2)cc(N2CCC(N)CC2)n1.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The InChIKey is BFZTWCPNCBZXBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19ClFN5O2S/c1-26(24,25)16-21-14(20-11-2-3-13(18)12(17)8-11)9-15(22-16)23-6-4-10(19)5-7-23/h2-3,8-10H,4-7,19H2,1H3,(H,20,21,22).
What are the key properties of 6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine has a molecular weight of 399.88 g/mol, XLogP of 2.34, 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)-N-(3-chloro-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 163290524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).