4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine

C₂₆H₂₇ClFN₇OS — CID 163247460

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

4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (PubChem CID 163247460) has the molecular formula C₂₆H₂₇ClFN₇OS and a molecular weight of 540.07 g/mol. Its IUPAC name is 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• PubChem CID: 163247460
• Molecular Formula: C₂₆H₂₇ClFN₇OS
• Molecular Weight: 540.07 g/mol
• Exact Mass: 539.17
• IUPAC Name: 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine
• SMILES: Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1F
• InChI: InChI=1S/C26H27ClFN7OS/c1-17-7-4-5-8-19(17)24-23(28)25(31-26(30-24)32-37-18-15-29-34(3)16-18)36-21-10-6-9-20(22(21)27)35-13-11-33(2)12-14-35/h4-10,15-16H,11-14H2,1-3H3,(H,30,31,32)
• InChIKey: KDKMEARSYSRYCR-UHFFFAOYSA-N
• XLogP: 5.64
• TPSA: 71.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.07
LogP ≤ 5	5.64
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-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine?

The IUPAC name of 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine (CID 163247460) is 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine.

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

The canonical SMILES for 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is Cc1ccccc1-c1nc(NSc2cnn(C)c2)nc(Oc2cccc(N3CCN(C)CC3)c2Cl)c1F.

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

The InChIKey is KDKMEARSYSRYCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClFN7OS/c1-17-7-4-5-8-19(17)24-23(28)25(31-26(30-24)32-37-18-15-29-34(3)16-18)36-21-10-6-9-20(22(21)27)35-13-11-33(2)12-14-35/h4-10,15-16H,11-14H2,1-3H3,(H,30,31,32).

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

4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine has a molecular weight of 540.07 g/mol, XLogP of 5.64, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-chloro-3-(4-methylpiperazin-1-yl)phenoxy]-5-fluoro-6-(2-methylphenyl)-N-(1-methylpyrazol-4-yl)sulfanylpyrimidin-2-amine is sourced from PubChem (CID 163247460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 163247460 — identifiers, structure, computed properties (public domain)

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