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

C26H21FN6S — CID 11488192

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

N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11488192) has the molecular formula C26H21FN6S and a molecular weight of 468.56 g/mol. Its IUPAC name is N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 11488192
• Molecular Formula: C26H21FN6S
• Molecular Weight: 468.56 g/mol
• Exact Mass: 468.15
• IUPAC Name: N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Fc1ccccc1Cc1nc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2[nH]1
• InChI: InChI=1S/C26H21FN6S/c27-20-6-2-1-4-16(20)12-24-32-21-10-8-18(13-22(21)33-24)31-26-25-23(29-15-30-26)14-19(34-25)9-7-17-5-3-11-28-17/h1-2,4,6,8,10,13-15,17,28H,3,5,11-12H2,(H,32,33)(H,29,30,31)/t17-/m1/s1
• InChIKey: HVSQWJNMBCJQEI-QGZVFWFLSA-N
• XLogP: 5.14
• TPSA: 78.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	468.56
LogP ≤ 5	5.14
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-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11488192) is N-[2-[(2-fluorophenyl)methyl]-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-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Fc1ccccc1Cc1nc2ccc(Nc3ncnc4cc(C#C[C@H]5CCCN5)sc34)cc2[nH]1.

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

The InChIKey is HVSQWJNMBCJQEI-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H21FN6S/c27-20-6-2-1-4-16(20)12-24-32-21-10-8-18(13-22(21)33-24)31-26-25-23(29-15-30-26)14-19(34-25)9-7-17-5-3-11-28-17/h1-2,4,6,8,10,13-15,17,28H,3,5,11-12H2,(H,32,33)(H,29,30,31)/t17-/m1/s1.

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

N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 468.56 g/mol, XLogP of 5.14, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11488192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).