6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine

C₃₁H₃₃N₇S — CID 70976921

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 70976921) has the molecular formula C₃₁H₃₃N₇S and a molecular weight of 535.72 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 70976921
• Molecular Formula: C₃₁H₃₃N₇S
• Molecular Weight: 535.72 g/mol
• Exact Mass: 535.25
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: CCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
• InChI: InChI=1S/C31H33N7S/c1-4-37-12-14-38(15-13-37)31-11-9-26(19-32-31)24-7-5-6-23(16-24)21(2)34-30-18-28(35-22(3)36-30)25-8-10-27-29(17-25)39-20-33-27/h5-11,16-21H,4,12-15H2,1-3H3,(H,34,35,36)/t21-/m0/s1
• InChIKey: HPQJVWMEPFPJID-NRFANRHFSA-N
• XLogP: 6.44
• TPSA: 70.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.72
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 70976921) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN1CCN(c2ccc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The InChIKey is HPQJVWMEPFPJID-NRFANRHFSA-N. The full InChI is InChI=1S/C31H33N7S/c1-4-37-12-14-38(15-13-37)31-11-9-26(19-32-31)24-7-5-6-23(16-24)21(2)34-30-18-28(35-22(3)36-30)25-8-10-27-29(17-25)39-20-33-27/h5-11,16-21H,4,12-15H2,1-3H3,(H,34,35,36)/t21-/m0/s1.

What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 535.72 g/mol, XLogP of 6.44, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[6-(4-ethylpiperazin-1-yl)-3-pyridinyl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 70976921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70976921 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.