N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C26H22ClFN4O3S2 — CID 44580915

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44580915) has the molecular formula C26H22ClFN4O3S2 and a molecular weight of 557.07 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 44580915
• Molecular Formula: C26H22ClFN4O3S2
• Molecular Weight: 557.07 g/mol
• Exact Mass: 556.08
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C26H22ClFN4O3S2/c1-37(33,34)32-11-3-6-20(32)8-9-21-14-23-25(36-21)26(30-16-29-23)31-19-7-10-24(22(27)13-19)35-15-17-4-2-5-18(28)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,29,30,31)/t20-/m1/s1
• InChIKey: GJDNPLFIVITRLH-HXUWFJFHSA-N
• XLogP: 5.58
• TPSA: 84.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.07
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 44580915) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is CS(=O)(=O)N1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is GJDNPLFIVITRLH-HXUWFJFHSA-N. The full InChI is InChI=1S/C26H22ClFN4O3S2/c1-37(33,34)32-11-3-6-20(32)8-9-21-14-23-25(36-21)26(30-16-29-23)31-19-7-10-24(22(27)13-19)35-15-17-4-2-5-18(28)12-17/h2,4-5,7,10,12-14,16,20H,3,6,11,15H2,1H3,(H,29,30,31)/t20-/m1/s1.

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 557.07 g/mol, XLogP of 5.58, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-methylsulfonylpyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44580915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).