4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C28H32ClN7OS — CID 167004978

About 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 167004978) has the molecular formula C28H32ClN7OS and a molecular weight of 550.13 g/mol. Its IUPAC name is 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• PubChem CID: 167004978
• Molecular Formula: C28H32ClN7OS
• Molecular Weight: 550.13 g/mol
• Exact Mass: 549.21
• IUPAC Name: 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• SMILES: Cc1cccc(C)c1-c1cc(Oc2cc(C)c(N3CCN(C)CC3)c(Cl)c2)nc(NSc2cnn(C)c2)n1
• InChI: InChI=1S/C28H32ClN7OS/c1-18-7-6-8-19(2)26(18)24-15-25(32-28(31-24)33-38-22-16-30-35(5)17-22)37-21-13-20(3)27(23(29)14-21)36-11-9-34(4)10-12-36/h6-8,13-17H,9-12H2,1-5H3,(H,31,32,33)
• InChIKey: LWDBVBQISOHPBO-UHFFFAOYSA-N
• XLogP: 6.12
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.13
LogP ≤ 5	6.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The IUPAC name of 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 167004978) is 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

What is the SMILES notation for 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The canonical SMILES for 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1cccc(C)c1-c1cc(Oc2cc(C)c(N3CCN(C)CC3)c(Cl)c2)nc(NSc2cnn(C)c2)n1.

What is the InChIKey of 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The InChIKey is LWDBVBQISOHPBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN7OS/c1-18-7-6-8-19(2)26(18)24-15-25(32-28(31-24)33-38-22-16-30-35(5)17-22)37-21-13-20(3)27(23(29)14-21)36-11-9-34(4)10-12-36/h6-8,13-17H,9-12H2,1-5H3,(H,31,32,33).

What are the key properties of 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 550.13 g/mol, XLogP of 6.12, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-chloro-5-methyl-4-(4-methylpiperazin-1-yl)phenoxy]-6-(2,6-dimethylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 167004978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).