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

C25H22ClFN4OS — CID 59982228

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 59982228) has the molecular formula C25H22ClFN4OS and a molecular weight of 481.00 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 59982228
• Molecular Formula: C25H22ClFN4OS
• Molecular Weight: 481.00 g/mol
• Exact Mass: 480.12
• IUPAC Name: N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: CCCNCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1
• InChI: InChI=1S/C25H22ClFN4OS/c1-2-10-28-11-4-7-20-14-22-24(33-20)25(30-16-29-22)31-19-8-9-23(21(26)13-19)32-15-17-5-3-6-18(27)12-17/h3,5-6,8-9,12-14,16,28H,2,10-11,15H2,1H3,(H,29,30,31)
• InChIKey: COUJLWVXTPZHIP-UHFFFAOYSA-N
• XLogP: 6.16
• TPSA: 59.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	481.00
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine (CID 59982228) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-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-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is CCCNCC#Cc1cc2ncnc(Nc3ccc(OCc4cccc(F)c4)c(Cl)c3)c2s1.

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

The InChIKey is COUJLWVXTPZHIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22ClFN4OS/c1-2-10-28-11-4-7-20-14-22-24(33-20)25(30-16-29-22)31-19-8-9-23(21(26)13-19)32-15-17-5-3-6-18(27)12-17/h3,5-6,8-9,12-14,16,28H,2,10-11,15H2,1H3,(H,29,30,31).

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 481.00 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[3-(propylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 59982228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).