N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

C28H33ClN8O3S — CID 170394695

About N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (PubChem CID 170394695) has the molecular formula C28H33ClN8O3S and a molecular weight of 597.15 g/mol. Its IUPAC name is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• PubChem CID: 170394695
• Molecular Formula: C28H33ClN8O3S
• Molecular Weight: 597.15 g/mol
• Exact Mass: 596.21
• IUPAC Name: N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide
• SMILES: CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cncc1C
• InChI: InChI=1S/C28H33ClN8O3S/c1-6-21-26(24-18(2)14-30-15-19(24)3)32-28(34-41(38,39)20-16-31-36(5)17-20)33-27(21)40-23-9-7-8-22(25(23)29)37-12-10-35(4)11-13-37/h7-9,14-17H,6,10-13H2,1-5H3,(H,32,33,34)
• InChIKey: SQGFKURGUFQYOH-UHFFFAOYSA-N
• XLogP: 4.45
• TPSA: 118.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.15
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The IUPAC name of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide (CID 170394695) is N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide.

What is the SMILES notation for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The canonical SMILES for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is CCc1c(Oc2cccc(N3CCN(C)CC3)c2Cl)nc(NS(=O)(=O)c2cnn(C)c2)nc1-c1c(C)cncc1C.

What is the InChIKey of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

The InChIKey is SQGFKURGUFQYOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN8O3S/c1-6-21-26(24-18(2)14-30-15-19(24)3)32-28(34-41(38,39)20-16-31-36(5)17-20)33-27(21)40-23-9-7-8-22(25(23)29)37-12-10-35(4)11-13-37/h7-9,14-17H,6,10-13H2,1-5H3,(H,32,33,34).

What are the key properties of N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide?

N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 597.15 g/mol, XLogP of 4.45, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-6-(3,5-dimethyl-4-pyridinyl)-5-ethylpyrimidin-2-yl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 170394695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).