N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine

C24H15Cl2N5OS — CID 11363875

About N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine

N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11363875) has the molecular formula C24H15Cl2N5OS and a molecular weight of 492.39 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine
• PubChem CID: 11363875
• Molecular Formula: C24H15Cl2N5OS
• Molecular Weight: 492.39 g/mol
• Exact Mass: 491.04
• IUPAC Name: N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine
• SMILES: Clc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5cn[nH]c5)sc34)cc2Cl)c1
• InChI: InChI=1S/C24H15Cl2N5OS/c25-17-3-1-2-15(8-17)13-32-22-7-5-18(9-20(22)26)31-24-23-21(27-14-28-24)10-19(33-23)6-4-16-11-29-30-12-16/h1-3,5,7-12,14H,13H2,(H,29,30)(H,27,28,31)
• InChIKey: JLBHYPNLULKXEG-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 75.72 Ų
• 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	492.39
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The IUPAC name of N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine (CID 11363875) is N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine.

What is the SMILES notation for N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The canonical SMILES for N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine is Clc1cccc(COc2ccc(Nc3ncnc4cc(C#Cc5cn[nH]c5)sc34)cc2Cl)c1.

What is the InChIKey of N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine?

The InChIKey is JLBHYPNLULKXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H15Cl2N5OS/c25-17-3-1-2-15(8-17)13-32-22-7-5-18(9-20(22)26)31-24-23-21(27-14-28-24)10-19(33-23)6-4-16-11-29-30-12-16/h1-3,5,7-12,14H,13H2,(H,29,30)(H,27,28,31).

What are the key properties of N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine?

N-[3-chloro-4-[(3-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 492.39 g/mol, XLogP of 6.44, 5 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-chlorophenyl)methoxy]phenyl]-6-[2-(1H-pyrazol-4-yl)ethynyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11363875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).