N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

C28H21ClFN5OS — CID 11466717

About N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11466717) has the molecular formula C28H21ClFN5OS and a molecular weight of 530.03 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 11466717
• Molecular Formula: C28H21ClFN5OS
• Molecular Weight: 530.03 g/mol
• Exact Mass: 529.11
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1
• InChI: InChI=1S/C28H21ClFN5OS/c1-31-15-22-7-3-6-20(34-22)8-10-23-14-25-27(37-23)28(33-17-32-25)35-21-9-11-26(24(29)13-21)36-16-18-4-2-5-19(30)12-18/h2-7,9,11-14,17,31H,15-16H2,1H3,(H,32,33,35)
• InChIKey: CRNKCRBLVQXGIR-UHFFFAOYSA-N
• XLogP: 6.32
• TPSA: 71.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.03
LogP ≤ 5	6.32
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-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11466717) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine.

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

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is CNCc1cccc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)n1.

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

The InChIKey is CRNKCRBLVQXGIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21ClFN5OS/c1-31-15-22-7-3-6-20(34-22)8-10-23-14-25-27(37-23)28(33-17-32-25)35-21-9-11-26(24(29)13-21)36-16-18-4-2-5-19(30)12-18/h2-7,9,11-14,17,31H,15-16H2,1H3,(H,32,33,35).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[2-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 530.03 g/mol, XLogP of 6.32, 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-[6-(methylaminomethyl)-2-pyridinyl]ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11466717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).