5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

C14H19BrN6O3S — CID 166233184

IUPAC5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1Br
InChIInChI=1S/C14H19BrN6O3S/c1-20-9-11(7-17-20)25(22,23)21-5-3-10(4-6-21)18-14-16-8-12(15)13(19-14)24-2/h7-10H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyAHFPPELFSFEDBB-UHFFFAOYSA-N
MW431.32 g/mol
LogP1.25
Rot. Bonds5

About 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine

5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (PubChem CID 166233184) has the molecular formula C14H19BrN6O3S and a molecular weight of 431.32 g/mol. Its IUPAC name is 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.

Molecular Properties

Compound Name5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
PubChem CID166233184
Molecular FormulaC14H19BrN6O3S
Molecular Weight431.32 g/mol
Exact Mass430.04
IUPAC Name5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine
SMILESCOc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1Br
InChIInChI=1S/C14H19BrN6O3S/c1-20-9-11(7-17-20)25(22,23)21-5-3-10(4-6-21)18-14-16-8-12(15)13(19-14)24-2/h7-10H,3-6H2,1-2H3,(H,16,18,19)
InChIKeyAHFPPELFSFEDBB-UHFFFAOYSA-N
XLogP1.25
TPSA102.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.32
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The IUPAC name of 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine (CID 166233184) is 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine.
What is the SMILES notation for 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The canonical SMILES for 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is COc1nc(NC2CCN(S(=O)(=O)c3cnn(C)c3)CC2)ncc1Br.
What is the InChIKey of 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
The InChIKey is AHFPPELFSFEDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN6O3S/c1-20-9-11(7-17-20)25(22,23)21-5-3-10(4-6-21)18-14-16-8-12(15)13(19-14)24-2/h7-10H,3-6H2,1-2H3,(H,16,18,19).
What are the key properties of 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine?
5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine has a molecular weight of 431.32 g/mol, XLogP of 1.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-methoxy-N-[1-(1-methylpyrazol-4-yl)sulfonylpiperidin-4-yl]pyrimidin-2-amine is sourced from PubChem (CID 166233184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).