N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride

C25H21ClF2N4OS — CID 44527254

About N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride (PubChem CID 44527254) has the molecular formula C25H21ClF2N4OS and a molecular weight of 498.99 g/mol. Its IUPAC name is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride
• PubChem CID: 44527254
• Molecular Formula: C25H21ClF2N4OS
• Molecular Weight: 498.99 g/mol
• Exact Mass: 498.11
• IUPAC Name: N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride
• SMILES: Cl.Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2F)c1
• InChI: InChI=1S/C25H20F2N4OS.ClH/c26-17-4-1-3-16(11-17)14-32-23-9-7-19(12-22(23)27)31-24-21-13-20(33-25(21)30-15-29-24)8-6-18-5-2-10-28-18;/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31);1H/t18-;/m1./s1
• InChIKey: SHLJYZAYDFQNDX-GMUIIQOCSA-N
• XLogP: 5.82
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.99
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	2
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-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride?

The IUPAC name of N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride (CID 44527254) is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride.

What is the SMILES notation for N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride?

The canonical SMILES for N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride is Cl.Fc1cccc(COc2ccc(Nc3ncnc4sc(C#C[C@H]5CCCN5)cc34)cc2F)c1.

What is the InChIKey of N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride?

The InChIKey is SHLJYZAYDFQNDX-GMUIIQOCSA-N. The full InChI is InChI=1S/C25H20F2N4OS.ClH/c26-17-4-1-3-16(11-17)14-32-23-9-7-19(12-22(23)27)31-24-21-13-20(33-25(21)30-15-29-24)8-6-18-5-2-10-28-18;/h1,3-4,7,9,11-13,15,18,28H,2,5,10,14H2,(H,29,30,31);1H/t18-;/m1./s1.

What are the key properties of N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride?

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride has a molecular weight of 498.99 g/mol, XLogP of 5.82, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[2,3-d]pyrimidin-4-amine;hydrochloride is sourced from PubChem (CID 44527254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).