6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine

C25H16ClFN6OS — CID 11420697

IUPAC6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESNc1cnc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cn1
InChIInChI=1S/C25H16ClFN6OS/c26-20-9-17(5-7-22(20)34-13-15-2-1-3-16(27)8-15)33-25-24-21(31-14-32-25)10-19(35-24)6-4-18-11-30-23(28)12-29-18/h1-3,5,7-12,14H,13H2,(H2,28,30)(H,31,32,33)
InChIKeyKWBKHNYGQSAYCE-UHFFFAOYSA-N
MW502.96 g/mol
LogP5.58
Rot. Bonds5

About 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine

6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (PubChem CID 11420697) has the molecular formula C25H16ClFN6OS and a molecular weight of 502.96 g/mol. Its IUPAC name is 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
PubChem CID11420697
Molecular FormulaC25H16ClFN6OS
Molecular Weight502.96 g/mol
Exact Mass502.08
IUPAC Name6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine
SMILESNc1cnc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cn1
InChIInChI=1S/C25H16ClFN6OS/c26-20-9-17(5-7-22(20)34-13-15-2-1-3-16(27)8-15)33-25-24-21(31-14-32-25)10-19(35-24)6-4-18-11-30-23(28)12-29-18/h1-3,5,7-12,14H,13H2,(H2,28,30)(H,31,32,33)
InChIKeyKWBKHNYGQSAYCE-UHFFFAOYSA-N
XLogP5.58
TPSA98.84 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.96
LogP ≤ 55.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine (CID 11420697) is 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is Nc1cnc(C#Cc2cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c3s2)cn1.
What is the InChIKey of 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is KWBKHNYGQSAYCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16ClFN6OS/c26-20-9-17(5-7-22(20)34-13-15-2-1-3-16(27)8-15)33-25-24-21(31-14-32-25)10-19(35-24)6-4-18-11-30-23(28)12-29-18/h1-3,5,7-12,14H,13H2,(H2,28,30)(H,31,32,33).
What are the key properties of 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine?
6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 502.96 g/mol, XLogP of 5.58, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-aminopyrazin-2-yl)ethynyl]-N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 11420697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).