N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C26H22N6S — CID 11178453

About N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11178453) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 11178453
• Molecular Formula: C26H22N6S
• Molecular Weight: 450.57 g/mol
• Exact Mass: 450.16
• IUPAC Name: N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: C(#C[C@H]1CCCN1)c1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2s1
• InChI: InChI=1S/C26H22N6S/c1-2-5-17(6-3-1)13-24-31-21-11-9-19(14-22(21)32-24)30-26-25-23(28-16-29-26)15-20(33-25)10-8-18-7-4-12-27-18/h1-3,5-6,9,11,14-16,18,27H,4,7,12-13H2,(H,31,32)(H,28,29,30)/t18-/m1/s1
• InChIKey: WZXXTCNJTZZDMN-GOSISDBHSA-N
• XLogP: 5.01
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.57
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11178453) is N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is C(#C[C@H]1CCCN1)c1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2s1.

What is the InChIKey of N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is WZXXTCNJTZZDMN-GOSISDBHSA-N. The full InChI is InChI=1S/C26H22N6S/c1-2-5-17(6-3-1)13-24-31-21-11-9-19(14-22(21)32-24)30-26-25-23(28-16-29-26)15-20(33-25)10-8-18-7-4-12-27-18/h1-3,5-6,9,11,14-16,18,27H,4,7,12-13H2,(H,31,32)(H,28,29,30)/t18-/m1/s1.

What are the key properties of N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 450.57 g/mol, XLogP of 5.01, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11178453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).