6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

C₂₉H₂₉N₇S — CID 70977639

About 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70977639) has the molecular formula C₂₉H₂₉N₇S and a molecular weight of 507.67 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 70977639
• Molecular Formula: C₂₉H₂₉N₇S
• Molecular Weight: 507.67 g/mol
• Exact Mass: 507.22
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C29H29N7S/c1-19(33-28-16-26(34-20(2)35-28)23-6-8-25-27(15-23)37-18-32-25)21-4-3-5-22(14-21)24-7-9-29(31-17-24)36-12-10-30-11-13-36/h3-9,14-19,30H,10-13H2,1-2H3,(H,33,34,35)
• InChIKey: GXIQTOFJWLRYOF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 78.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.67
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine (CID 70977639) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(-c3ccc(N4CCNCC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is GXIQTOFJWLRYOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N7S/c1-19(33-28-16-26(34-20(2)35-28)23-6-8-25-27(15-23)37-18-32-25)21-4-3-5-22(14-21)24-7-9-29(31-17-24)36-12-10-30-11-13-36/h3-9,14-19,30H,10-13H2,1-2H3,(H,33,34,35).

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 507.67 g/mol, XLogP of 5.71, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(6-piperazin-1-yl-3-pyridinyl)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70977639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 70977639 — identifiers, structure, computed properties (public domain)

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