6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine

C22H23BrN6O3S — CID 142990404

IUPAC6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILES[H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C22H23BrN6O3S/c1-33(30,31)18-5-3-16(4-6-18)28-21-19(12-24)22(27-14-26-21)32-17-8-10-29(11-9-17)20-7-2-15(23)13-25-20/h2-7,12-14,17,24H,8-11H2,1H3,(H,26,27,28)/b24-12+
InChIKeyRQOMRXYOQQEURG-WYMPLXKRSA-N
MW531.44 g/mol
LogP3.83
Rot. Bonds7

About 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine

6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine (PubChem CID 142990404) has the molecular formula C22H23BrN6O3S and a molecular weight of 531.44 g/mol. Its IUPAC name is 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine
PubChem CID142990404
Molecular FormulaC22H23BrN6O3S
Molecular Weight531.44 g/mol
Exact Mass530.07
IUPAC Name6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine
SMILES[H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1OC1CCN(c2ccc(Br)cn2)CC1
InChIInChI=1S/C22H23BrN6O3S/c1-33(30,31)18-5-3-16(4-6-18)28-21-19(12-24)22(27-14-26-21)32-17-8-10-29(11-9-17)20-7-2-15(23)13-25-20/h2-7,12-14,17,24H,8-11H2,1H3,(H,26,27,28)/b24-12+
InChIKeyRQOMRXYOQQEURG-WYMPLXKRSA-N
XLogP3.83
TPSA121.16 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.44
LogP ≤ 53.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The IUPAC name of 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine (CID 142990404) is 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The canonical SMILES for 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine is [H]/N=C/c1c(Nc2ccc(S(C)(=O)=O)cc2)ncnc1OC1CCN(c2ccc(Br)cn2)CC1.
What is the InChIKey of 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine?
The InChIKey is RQOMRXYOQQEURG-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H23BrN6O3S/c1-33(30,31)18-5-3-16(4-6-18)28-21-19(12-24)22(27-14-26-21)32-17-8-10-29(11-9-17)20-7-2-15(23)13-25-20/h2-7,12-14,17,24H,8-11H2,1H3,(H,26,27,28)/b24-12+.
What are the key properties of 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine?
6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine has a molecular weight of 531.44 g/mol, XLogP of 3.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(5-bromo-2-pyridinyl)piperidin-4-yl]oxy-5-methanimidoyl-N-(4-methylsulfonylphenyl)pyrimidin-4-amine is sourced from PubChem (CID 142990404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).