N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine

C24H23ClN6O2S — CID 122196557

IUPACN-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ncc(Cl)cn5)ccnc4c3)cc2)CC1
InChIInChI=1S/C24H23ClN6O2S/c1-30-10-12-31(13-11-30)34(32,33)20-5-2-17(3-6-20)18-4-7-21-22(8-9-26-23(21)14-18)29-24-27-15-19(25)16-28-24/h2-9,14-16H,10-13H2,1H3,(H,26,27,28,29)
InChIKeyVBWDUFMYAFZXFX-UHFFFAOYSA-N
MW495.01 g/mol
LogP4.02
Rot. Bonds5

About N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine

N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine (PubChem CID 122196557) has the molecular formula C24H23ClN6O2S and a molecular weight of 495.01 g/mol. Its IUPAC name is N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine.

Molecular Properties

Compound NameN-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
PubChem CID122196557
Molecular FormulaC24H23ClN6O2S
Molecular Weight495.01 g/mol
Exact Mass494.13
IUPAC NameN-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
SMILESCN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ncc(Cl)cn5)ccnc4c3)cc2)CC1
InChIInChI=1S/C24H23ClN6O2S/c1-30-10-12-31(13-11-30)34(32,33)20-5-2-17(3-6-20)18-4-7-21-22(8-9-26-23(21)14-18)29-24-27-15-19(25)16-28-24/h2-9,14-16H,10-13H2,1H3,(H,26,27,28,29)
InChIKeyVBWDUFMYAFZXFX-UHFFFAOYSA-N
XLogP4.02
TPSA91.32 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.01
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The IUPAC name of N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine (CID 122196557) is N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine.
What is the SMILES notation for N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The canonical SMILES for N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine is CN1CCN(S(=O)(=O)c2ccc(-c3ccc4c(Nc5ncc(Cl)cn5)ccnc4c3)cc2)CC1.
What is the InChIKey of N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
The InChIKey is VBWDUFMYAFZXFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN6O2S/c1-30-10-12-31(13-11-30)34(32,33)20-5-2-17(3-6-20)18-4-7-21-22(8-9-26-23(21)14-18)29-24-27-15-19(25)16-28-24/h2-9,14-16H,10-13H2,1H3,(H,26,27,28,29).
What are the key properties of N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine?
N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine has a molecular weight of 495.01 g/mol, XLogP of 4.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine is sourced from PubChem (CID 122196557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).