5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

C25H26N4S — CID 21012118

About 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine

5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21012118) has the molecular formula C25H26N4S and a molecular weight of 414.58 g/mol. Its IUPAC name is 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• PubChem CID: 21012118
• Molecular Formula: C25H26N4S
• Molecular Weight: 414.58 g/mol
• Exact Mass: 414.19
• IUPAC Name: 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine
• SMILES: Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N5CCCC5)cc4)c23)cc1C
• InChI: InChI=1S/C25H26N4S/c1-16-6-7-19(14-17(16)2)22-18(3)30-25-23(22)24(26-15-27-25)28-20-8-10-21(11-9-20)29-12-4-5-13-29/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,26,27,28)
• InChIKey: OQMQJXIUCCFUIK-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 41.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	414.58
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The IUPAC name of 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21012118) is 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is Cc1ccc(-c2c(C)sc3ncnc(Nc4ccc(N5CCCC5)cc4)c23)cc1C.

What is the InChIKey of 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

The InChIKey is OQMQJXIUCCFUIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N4S/c1-16-6-7-19(14-17(16)2)22-18(3)30-25-23(22)24(26-15-27-25)28-20-8-10-21(11-9-20)29-12-4-5-13-29/h6-11,14-15H,4-5,12-13H2,1-3H3,(H,26,27,28).

What are the key properties of 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine?

5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 414.58 g/mol, XLogP of 6.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(3,4-dimethylphenyl)-6-methyl-N-(4-pyrrolidin-1-ylphenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21012118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).