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

C28H26F2N4O2S — CID 90728112

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

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 90728112) has the molecular formula C28H26F2N4O2S and a molecular weight of 520.61 g/mol. Its IUPAC name is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 90728112
• Molecular Formula: C28H26F2N4O2S
• Molecular Weight: 520.61 g/mol
• Exact Mass: 520.17
• IUPAC Name: N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c2s1
• InChI: InChI=1S/C28H26F2N4O2S/c1-35-13-12-34-11-3-6-22(34)8-9-23-16-25-27(37-23)28(32-18-31-25)33-21-7-10-26(24(30)15-21)36-17-19-4-2-5-20(29)14-19/h2,4-5,7,10,14-16,18,22H,3,6,11-13,17H2,1H3,(H,31,32,33)/t22-/m1/s1
• InChIKey: BYMVDCQCRWIIGG-JOCHJYFZSA-N
• XLogP: 5.75
• TPSA: 59.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	520.61
LogP ≤ 5	5.75
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-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 90728112) is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is COCCN1CCC[C@@H]1C#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(F)c3)c2s1.

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

The InChIKey is BYMVDCQCRWIIGG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H26F2N4O2S/c1-35-13-12-34-11-3-6-22(34)8-9-23-16-25-27(37-23)28(32-18-31-25)33-21-7-10-26(24(30)15-21)36-17-19-4-2-5-20(29)14-19/h2,4-5,7,10,14-16,18,22H,3,6,11-13,17H2,1H3,(H,31,32,33)/t22-/m1/s1.

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

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 520.61 g/mol, XLogP of 5.75, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2R)-1-(2-methoxyethyl)pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 90728112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).