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

C27H31N5OS — CID 70978413

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine (PubChem CID 70978413) has the molecular formula C27H31N5OS and a molecular weight of 473.65 g/mol. Its IUPAC name is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
• PubChem CID: 70978413
• Molecular Formula: C27H31N5OS
• Molecular Weight: 473.65 g/mol
• Exact Mass: 473.22
• IUPAC Name: 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine
• SMILES: Cc1nc(NC(C)c2cccc(OCCCN3CCCC3)c2)cc(-c2ccc3ncsc3c2)n1
• InChI: InChI=1S/C27H31N5OS/c1-19(21-7-5-8-23(15-21)33-14-6-13-32-11-3-4-12-32)29-27-17-25(30-20(2)31-27)22-9-10-24-26(16-22)34-18-28-24/h5,7-10,15-19H,3-4,6,11-14H2,1-2H3,(H,29,30,31)
• InChIKey: HUUCIZNHACVSJX-UHFFFAOYSA-N
• XLogP: 6.10
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.65
LogP ≤ 5	6.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine (CID 70978413) is 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine.

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

The canonical SMILES for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine is Cc1nc(NC(C)c2cccc(OCCCN3CCCC3)c2)cc(-c2ccc3ncsc3c2)n1.

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

The InChIKey is HUUCIZNHACVSJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5OS/c1-19(21-7-5-8-23(15-21)33-14-6-13-32-11-3-4-12-32)29-27-17-25(30-20(2)31-27)22-9-10-24-26(16-22)34-18-28-24/h5,7-10,15-19H,3-4,6,11-14H2,1-2H3,(H,29,30,31).

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

6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine has a molecular weight of 473.65 g/mol, XLogP of 6.10, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(1,3-benzothiazol-6-yl)-2-methyl-N-[1-[3-(3-pyrrolidin-1-ylpropoxy)phenyl]ethyl]pyrimidin-4-amine is sourced from PubChem (CID 70978413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).