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6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine

C24H30N6O4S — CID 122349718

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)c(OCC)c1
InChIInChI=1S/C24H30N6O4S/c1-4-33-19-6-7-21(20(15-19)34-5-2)35(31,32)30-12-10-29(11-13-30)24-16-23(26-17-27-24)28-22-14-18(3)8-9-25-22/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,25,26,27,28)
InChIKeyMOIPDPCUXJQUHS-UHFFFAOYSA-N
MW498.61 g/mol
LogP3.23
Rot. Bonds9

About 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine

6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine (PubChem CID 122349718) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
PubChem CID122349718
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC Name6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine
SMILESCCOc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)c(OCC)c1
InChIInChI=1S/C24H30N6O4S/c1-4-33-19-6-7-21(20(15-19)34-5-2)35(31,32)30-12-10-29(11-13-30)24-16-23(26-17-27-24)28-22-14-18(3)8-9-25-22/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,25,26,27,28)
InChIKeyMOIPDPCUXJQUHS-UHFFFAOYSA-N
XLogP3.23
TPSA109.78 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The IUPAC name of 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine (CID 122349718) is 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine.
What is the SMILES notation for 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The canonical SMILES for 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine is CCOc1ccc(S(=O)(=O)N2CCN(c3cc(Nc4cc(C)ccn4)ncn3)CC2)c(OCC)c1.
What is the InChIKey of 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
The InChIKey is MOIPDPCUXJQUHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-4-33-19-6-7-21(20(15-19)34-5-2)35(31,32)30-12-10-29(11-13-30)24-16-23(26-17-27-24)28-22-14-18(3)8-9-25-22/h6-9,14-17H,4-5,10-13H2,1-3H3,(H,25,26,27,28).
What are the key properties of 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine?
6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine has a molecular weight of 498.61 g/mol, XLogP of 3.23, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(2,4-diethoxyphenyl)sulfonylpiperazin-1-yl]-N-(4-methyl-2-pyridinyl)pyrimidin-4-amine is sourced from PubChem (CID 122349718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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