1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide

C30H37N7O4S — CID 170392918

About 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide

1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 170392918) has the molecular formula C30H37N7O4S and a molecular weight of 591.74 g/mol. Its IUPAC name is 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
• PubChem CID: 170392918
• Molecular Formula: C30H37N7O4S
• Molecular Weight: 591.74 g/mol
• Exact Mass: 591.26
• IUPAC Name: 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide
• SMILES: CC(C)CCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1
• InChI: InChI=1S/C30H37N7O4S/c1-22(2)12-17-40-26-7-5-6-23(18-26)28-19-29(33-30(32-28)34-42(38,39)27-20-31-36(4)21-27)41-25-10-8-24(9-11-25)37-15-13-35(3)14-16-37/h5-11,18-22H,12-17H2,1-4H3,(H,32,33,34)
• InChIKey: UANJUEPBIVORGT-UHFFFAOYSA-N
• XLogP: 4.65
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.74
LogP ≤ 5	4.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?

The IUPAC name of 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 170392918) is 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide.

What is the SMILES notation for 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?

The canonical SMILES for 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is CC(C)CCOc1cccc(-c2cc(Oc3ccc(N4CCN(C)CC4)cc3)nc(NS(=O)(=O)c3cnn(C)c3)n2)c1.

What is the InChIKey of 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?

The InChIKey is UANJUEPBIVORGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N7O4S/c1-22(2)12-17-40-26-7-5-6-23(18-26)28-19-29(33-30(32-28)34-42(38,39)27-20-31-36(4)21-27)41-25-10-8-24(9-11-25)37-15-13-35(3)14-16-37/h5-11,18-22H,12-17H2,1-4H3,(H,32,33,34).

What are the key properties of 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide?

1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 591.74 g/mol, XLogP of 4.65, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[3-(3-methylbutoxy)phenyl]-6-[4-(4-methylpiperazin-1-yl)phenoxy]pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 170392918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).