6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

C₃₀H₃₂N₈S — CID 127024578

About 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (PubChem CID 127024578) has the molecular formula C₃₀H₃₂N₈S and a molecular weight of 536.71 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
• PubChem CID: 127024578
• Molecular Formula: C₃₀H₃₂N₈S
• Molecular Weight: 536.71 g/mol
• Exact Mass: 536.25
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine
• SMILES: CCN1CCN(c2ncc(-c3cccc([C@H](C)Nc4cc(-c5ccc6ncsc6c5)nc(C)n4)c3)cn2)CC1
• InChI: InChI=1S/C30H32N8S/c1-4-37-10-12-38(13-11-37)30-31-17-25(18-32-30)23-7-5-6-22(14-23)20(2)34-29-16-27(35-21(3)36-29)24-8-9-26-28(15-24)39-19-33-26/h5-9,14-20H,4,10-13H2,1-3H3,(H,34,35,36)/t20-/m0/s1
• InChIKey: AWQIISONEYHGLG-FQEVSTJZSA-N
• XLogP: 5.83
• TPSA: 82.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.71
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine (CID 127024578) is 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine.

What is the SMILES notation for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is CCN1CCN(c2ncc(-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-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

The InChIKey is AWQIISONEYHGLG-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32N8S/c1-4-37-10-12-38(13-11-37)30-31-17-25(18-32-30)23-7-5-6-22(14-23)20(2)34-29-16-27(35-21(3)36-29)24-8-9-26-28(15-24)39-19-33-26/h5-9,14-20H,4,10-13H2,1-3H3,(H,34,35,36)/t20-/m0/s1.

What are the key properties of 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine?

6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine has a molecular weight of 536.71 g/mol, XLogP of 5.83, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-N-[(1S)-1-[3-[2-(4-ethylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]-2-methylpyrimidin-4-amine is sourced from PubChem (CID 127024578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127024578 — identifiers, structure, computed properties (public domain)

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