7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

C23H20F3N5O2S — CID 42629432

IUPAC7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESNc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)33-19-11-14(1-6-18(19)27)17-13-34-20-12-28-22(30-21(17)20)29-15-2-4-16(5-3-15)31-7-9-32-10-8-31/h1-6,11-13H,7-10,27H2,(H,28,29,30)
InChIKeyZRSLVQISLPSOLF-UHFFFAOYSA-N
MW487.51 g/mol
LogP5.42
Rot. Bonds5

About 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine

7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (PubChem CID 42629432) has the molecular formula C23H20F3N5O2S and a molecular weight of 487.51 g/mol. Its IUPAC name is 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.

Molecular Properties

Compound Name7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
PubChem CID42629432
Molecular FormulaC23H20F3N5O2S
Molecular Weight487.51 g/mol
Exact Mass487.13
IUPAC Name7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine
SMILESNc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C23H20F3N5O2S/c24-23(25,26)33-19-11-14(1-6-18(19)27)17-13-34-20-12-28-22(30-21(17)20)29-15-2-4-16(5-3-15)31-7-9-32-10-8-31/h1-6,11-13H,7-10,27H2,(H,28,29,30)
InChIKeyZRSLVQISLPSOLF-UHFFFAOYSA-N
XLogP5.42
TPSA85.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.51
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The IUPAC name of 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine (CID 42629432) is 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine.
What is the SMILES notation for 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The canonical SMILES for 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is Nc1ccc(-c2csc3cnc(Nc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F.
What is the InChIKey of 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
The InChIKey is ZRSLVQISLPSOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F3N5O2S/c24-23(25,26)33-19-11-14(1-6-18(19)27)17-13-34-20-12-28-22(30-21(17)20)29-15-2-4-16(5-3-15)31-7-9-32-10-8-31/h1-6,11-13H,7-10,27H2,(H,28,29,30).
What are the key properties of 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine?
7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine has a molecular weight of 487.51 g/mol, XLogP of 5.42, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[4-amino-3-(trifluoromethoxy)phenyl]-N-(4-morpholin-4-ylphenyl)thieno[3,2-d]pyrimidin-2-amine is sourced from PubChem (CID 42629432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).