N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine

C26H22ClFN4O2S — CID 59982240

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59982240) has the molecular formula C26H22ClFN4O2S and a molecular weight of 509.01 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 59982240
• Molecular Formula: C26H22ClFN4O2S
• Molecular Weight: 509.01 g/mol
• Exact Mass: 508.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine
• SMILES: Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCOCC5)sc34)cc2Cl)c1
• InChI: InChI=1S/C26H22ClFN4O2S/c27-22-14-20(6-7-24(22)34-16-18-3-1-4-19(28)13-18)31-26-25-23(29-17-30-26)15-21(35-25)5-2-8-32-9-11-33-12-10-32/h1,3-4,6-7,13-15,17H,8-12,16H2,(H,29,30,31)
• InChIKey: IULYRAPVRWCQQC-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.01
LogP ≤ 5	5.49
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-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine (CID 59982240) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4cc(C#CCN5CCOCC5)sc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is IULYRAPVRWCQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22ClFN4O2S/c27-22-14-20(6-7-24(22)34-16-18-3-1-4-19(28)13-18)31-26-25-23(29-17-30-26)15-21(35-25)5-2-8-32-9-11-33-12-10-32/h1,3-4,6-7,13-15,17H,8-12,16H2,(H,29,30,31).

What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 509.01 g/mol, XLogP of 5.49, 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-(3-morpholin-4-ylprop-1-ynyl)thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59982240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).