7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine

C26H18ClFN6OS — CID 142979546

About 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine

7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine (PubChem CID 142979546) has the molecular formula C26H18ClFN6OS and a molecular weight of 516.99 g/mol. Its IUPAC name is 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine.

Molecular Properties

• Compound Name: 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine
• PubChem CID: 142979546
• Molecular Formula: C26H18ClFN6OS
• Molecular Weight: 516.99 g/mol
• Exact Mass: 516.09
• IUPAC Name: 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine
• SMILES: Nc1cnc(C#Cc2cc3c(s2)CC(Nc2ccc(OCc4cccc(F)c4)c(Cl)c2)=NC=N3)cn1
• InChI: InChI=1S/C26H18ClFN6OS/c27-21-9-18(5-7-23(21)35-14-16-2-1-3-17(28)8-16)34-26-11-24-22(32-15-33-26)10-20(36-24)6-4-19-12-31-25(29)13-30-19/h1-3,5,7-10,12-13,15H,11,14H2,(H2,29,31)(H,32,33,34)
• InChIKey: HMCFEQYZQDPVNW-UHFFFAOYSA-N
• XLogP: 5.62
• TPSA: 97.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.99
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine?

The IUPAC name of 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine (CID 142979546) is 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine.

What is the SMILES notation for 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine?

The canonical SMILES for 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine is Nc1cnc(C#Cc2cc3c(s2)CC(Nc2ccc(OCc4cccc(F)c4)c(Cl)c2)=NC=N3)cn1.

What is the InChIKey of 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine?

The InChIKey is HMCFEQYZQDPVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18ClFN6OS/c27-21-9-18(5-7-23(21)35-14-16-2-1-3-17(28)8-16)34-26-11-24-22(32-15-33-26)10-20(36-24)6-4-19-12-31-25(29)13-30-19/h1-3,5,7-10,12-13,15H,11,14H2,(H2,29,31)(H,32,33,34).

What are the key properties of 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine?

7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine has a molecular weight of 516.99 g/mol, XLogP of 5.62, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5H-thieno[3,2-d][1,3]diazepin-4-amine is sourced from PubChem (CID 142979546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).