N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide

C22H28N6O2S — CID 141223938

IUPACN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)cc(N(C)C)n1
InChIInChI=1S/C22H28N6O2S/c1-15-24-20(14-21(25-15)28(2)3)26-17-9-11-18(12-10-17)27-31(29,30)19-8-4-6-16-7-5-13-23-22(16)19/h4-8,13-14,17-18,27H,9-12H2,1-3H3,(H,24,25,26)
InChIKeyLNFRSWNINUOBPM-UHFFFAOYSA-N
MW440.57 g/mol
LogP3.10
Rot. Bonds6

About N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide

N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide (PubChem CID 141223938) has the molecular formula C22H28N6O2S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide.

Molecular Properties

Compound NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide
PubChem CID141223938
Molecular FormulaC22H28N6O2S
Molecular Weight440.57 g/mol
Exact Mass440.20
IUPAC NameN-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide
SMILESCc1nc(NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)cc(N(C)C)n1
InChIInChI=1S/C22H28N6O2S/c1-15-24-20(14-21(25-15)28(2)3)26-17-9-11-18(12-10-17)27-31(29,30)19-8-4-6-16-7-5-13-23-22(16)19/h4-8,13-14,17-18,27H,9-12H2,1-3H3,(H,24,25,26)
InChIKeyLNFRSWNINUOBPM-UHFFFAOYSA-N
XLogP3.10
TPSA100.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 53.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide?
The IUPAC name of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide (CID 141223938) is N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide.
What is the SMILES notation for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide?
The canonical SMILES for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide is Cc1nc(NC2CCC(NS(=O)(=O)c3cccc4cccnc34)CC2)cc(N(C)C)n1.
What is the InChIKey of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide?
The InChIKey is LNFRSWNINUOBPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O2S/c1-15-24-20(14-21(25-15)28(2)3)26-17-9-11-18(12-10-17)27-31(29,30)19-8-4-6-16-7-5-13-23-22(16)19/h4-8,13-14,17-18,27H,9-12H2,1-3H3,(H,24,25,26).
What are the key properties of N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide?
N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 3.10, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-(dimethylamino)-2-methylpyrimidin-4-yl]amino]cyclohexyl]quinoline-8-sulfonamide is sourced from PubChem (CID 141223938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).