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

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

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11340191) has the molecular formula C25H20F2N4OS and a molecular weight of 462.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-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-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID	11340191
Molecular Formula	C25H20F2N4OS
Molecular Weight	462.53 g/mol
Exact Mass	462.13
IUPAC Name	N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
SMILES	Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCCN5)sc34)cc2F)c1
InChI	InChI=1S/C25H20F2N4OS/c26-17-4-1-3-16(11-17)14-32-23-9-7-19(12-21(23)27)31-25-24-22(29-15-30-25)13-20(33-24)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)/t18-/m0/s1
InChIKey	BQDGPOSEKFRJFV-SFHVURJKSA-N
XLogP	5.40
TPSA	59.07 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	5
Heavy Atoms	33
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.53
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-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-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11340191) is N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-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-[(2S)-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-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is Fc1cccc(COc2ccc(Nc3ncnc4cc(C#C[C@@H]5CCCN5)sc34)cc2F)c1.

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

The InChIKey is BQDGPOSEKFRJFV-SFHVURJKSA-N. The full InChI is InChI=1S/C25H20F2N4OS/c26-17-4-1-3-16(11-17)14-32-23-9-7-19(12-21(23)27)31-25-24-22(29-15-30-25)13-20(33-24)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)/t18-/m0/s1.

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

N-[3-fluoro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 462.53 g/mol, XLogP of 5.40, 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-[(2S)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).