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

C16H19BrFN5O2S — CID 163290505

IUPAC6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H19BrFN5O2S/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)
InChIKeyHUVJDBUXVQCKSC-UHFFFAOYSA-N
MW444.33 g/mol
LogP2.45
Rot. Bonds4

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

6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine (PubChem CID 163290505) has the molecular formula C16H19BrFN5O2S and a molecular weight of 444.33 g/mol. Its IUPAC name is 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine.

Molecular Properties

Compound Name6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
PubChem CID163290505
Molecular FormulaC16H19BrFN5O2S
Molecular Weight444.33 g/mol
Exact Mass443.04
IUPAC Name6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine
SMILESCS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(N2CCC(N)CC2)n1
InChIInChI=1S/C16H19BrFN5O2S/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)
InChIKeyHUVJDBUXVQCKSC-UHFFFAOYSA-N
XLogP2.45
TPSA101.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.33
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-aminopiperidin-1-yl)-2-methylsulfonyl-N-phenylpyrimidin-4-amine
CID 170533665
6-[(3R)-3-aminopyrrolidin-1-yl]-4-N-(3,4-difluorophenyl)pyrimidine-2,4-diamine
CID 69028705
2-methylsulfonyl-N-phenyl-6-piperazin-1-ylpyrimidin-4-amine
CID 170533663
6-(4-aminopiperidin-1-yl)-N-(3-chloro-4-fluorophenyl)pyrimidin-4-amine
CID 67695128
N-(3-bromo-4-fluorophenyl)-6-hydrazinyl-2-methylpyrimidin-4-amine
CID 104782098
N-(4,4-difluorocyclohexyl)-2-methylsulfonyl-6-morpholin-4-ylpyrimidin-4-amine
CID 139300257
tert-butyl 4-(6-anilino-2-methylsulfonylpyrimidin-4-yl)piperazine-1-carboxylate
CID 170442084
2-methyl-6-(4-methylsulfonylpiperidin-1-yl)-N-phenylpyrimidin-4-amine
CID 154780681
2-(3-bromo-4-fluoroanilino)-6-methylpyridine-4-carbonitrile
CID 114766617
4-N-(3-bromo-4-fluorophenyl)-2-N-methyl-6-(trifluoromethyl)pyrimidine-2,4-diamine
CID 114565780
N-(3-chloro-4-fluorophenyl)-2-methyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112868898
4-(aminomethyl)-N-(3-bromo-4-fluorophenyl)piperidine-1-sulfonamide
CID 106078254

Frequently Asked Questions

What is the IUPAC name of 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The IUPAC name of 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine (CID 163290505) is 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine.
What is the SMILES notation for 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The canonical SMILES for 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine is CS(=O)(=O)c1nc(Nc2ccc(F)c(Br)c2)cc(N2CCC(N)CC2)n1.
What is the InChIKey of 6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
The InChIKey is HUVJDBUXVQCKSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrFN5O2S/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-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine?
6-(4-aminopiperidin-1-yl)-N-(3-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine has a molecular weight of 444.33 g/mol, XLogP of 2.45, 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-bromo-4-fluorophenyl)-2-methylsulfonylpyrimidin-4-amine is sourced from PubChem (CID 163290505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).