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

C27H24ClFN4O2S — CID 44580949

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 44580949) has the molecular formula C27H24ClFN4O2S and a molecular weight of 523.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 44580949
• Molecular Formula: C27H24ClFN4O2S
• Molecular Weight: 523.03 g/mol
• Exact Mass: 522.13
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CCO[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1
• InChI: InChI=1S/C27H24ClFN4O2S/c1-2-34-21-11-19(30-14-21)6-8-22-13-24-26(36-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)35-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1
• InChIKey: SFLDOYMGTGAPKO-TZIWHRDSSA-N
• XLogP: 5.92
• TPSA: 68.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.03
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	2
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-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 44580949) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-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-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is CCO[C@H]1CN[C@H](C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)C1.

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

The InChIKey is SFLDOYMGTGAPKO-TZIWHRDSSA-N. The full InChI is InChI=1S/C27H24ClFN4O2S/c1-2-34-21-11-19(30-14-21)6-8-22-13-24-26(36-22)27(32-16-31-24)33-20-7-9-25(23(28)12-20)35-15-17-4-3-5-18(29)10-17/h3-5,7,9-10,12-13,16,19,21,30H,2,11,14-15H2,1H3,(H,31,32,33)/t19-,21-/m1/s1.

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 523.03 g/mol, XLogP of 5.92, 7 rotatable bonds, 2 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-[(2S,4R)-4-ethoxypyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 44580949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).