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

C29H35N7O4S — CID 163247355

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

1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide (PubChem CID 163247355) has the molecular formula C29H35N7O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide.

Molecular Properties

• Compound Name: 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
• PubChem CID: 163247355
• Molecular Formula: C29H35N7O4S
• Molecular Weight: 577.71 g/mol
• Exact Mass: 577.25
• IUPAC Name: 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide
• SMILES: CC(C)OCc1ccccc1-c1cc(Oc2ccc(N3CCN(C)CC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1
• InChI: InChI=1S/C29H35N7O4S/c1-21(2)39-20-22-7-5-6-8-26(22)27-17-28(32-29(31-27)33-41(37,38)25-18-30-35(4)19-25)40-24-11-9-23(10-12-24)36-15-13-34(3)14-16-36/h5-12,17-19,21H,13-16,20H2,1-4H3,(H,31,32,33)
• InChIKey: DTKGIETXGOVOLM-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.71
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide (CID 163247355) is 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide.

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

The canonical SMILES for 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide is CC(C)OCc1ccccc1-c1cc(Oc2ccc(N3CCN(C)CC3)cc2)nc(NS(=O)(=O)c2cnn(C)c2)n1.

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

The InChIKey is DTKGIETXGOVOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O4S/c1-21(2)39-20-22-7-5-6-8-26(22)27-17-28(32-29(31-27)33-41(37,38)25-18-30-35(4)19-25)40-24-11-9-23(10-12-24)36-15-13-34(3)14-16-36/h5-12,17-19,21H,13-16,20H2,1-4H3,(H,31,32,33).

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

1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide has a molecular weight of 577.71 g/mol, XLogP of 4.15, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-methyl-N-[4-[4-(4-methylpiperazin-1-yl)phenoxy]-6-[2-(propan-2-yloxymethyl)phenyl]pyrimidin-2-yl]pyrazole-4-sulfonamide is sourced from PubChem (CID 163247355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).