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

C₂₉H₃₀N₈S — CID 127037316

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (PubChem CID 127037316) has the molecular formula C₂₉H₃₀N₈S and a molecular weight of 522.68 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 127037316
• Molecular Formula: C₂₉H₃₀N₈S
• Molecular Weight: 522.68 g/mol
• Exact Mass: 522.23
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C29H30N8S/c1-19(33-28-15-26(34-20(2)35-28)23-7-8-25-27(14-23)38-18-32-25)21-5-4-6-22(13-21)24-16-30-29(31-17-24)37-11-9-36(3)10-12-37/h4-8,13-19H,9-12H2,1-3H3,(H,33,34,35)/t19-/m0/s1
• InChIKey: HEQJQLCYFIYPDS-IBGZPJMESA-N
• XLogP: 5.44
• TPSA: 82.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.68
LogP ≤ 5	5.44
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)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine (CID 127037316) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is Cc1nc(N[C@@H](C)c2cccc(-c3cnc(N4CCN(C)CC4)nc3)c2)cc(-c2ccc3ncsc3c2)n1.

What is the InChIKey of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine?

The InChIKey is HEQJQLCYFIYPDS-IBGZPJMESA-N. The full InChI is InChI=1S/C29H30N8S/c1-19(33-28-15-26(34-20(2)35-28)23-7-8-25-27(14-23)38-18-32-25)21-5-4-6-22(13-21)24-16-30-29(31-17-24)37-11-9-36(3)10-12-37/h4-8,13-19H,9-12H2,1-3H3,(H,33,34,35)/t19-/m0/s1.

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 522.68 g/mol, XLogP of 5.44, 6 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)-2-methyl-N-[(1S)-1-[3-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 127037316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 127037316 — identifiers, structure, computed properties (public domain)

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