2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

C21H24F3N5OS — CID 122190177

IUPAC2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NCCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H24F3N5OS/c1-25-20-27-16-13-17(14-3-5-15(6-4-14)21(22,23)24)31-18(16)19(28-20)26-7-2-8-29-9-11-30-12-10-29/h3-6,13H,2,7-12H2,1H3,(H2,25,26,27,28)
InChIKeyWDGSVDKJDQUDOG-UHFFFAOYSA-N
MW451.52 g/mol
LogP4.55
Rot. Bonds7

About 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine

2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 122190177) has the molecular formula C21H24F3N5OS and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID122190177
Molecular FormulaC21H24F3N5OS
Molecular Weight451.52 g/mol
Exact Mass451.17
IUPAC Name2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESCNc1nc(NCCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1
InChIInChI=1S/C21H24F3N5OS/c1-25-20-27-16-13-17(14-3-5-15(6-4-14)21(22,23)24)31-18(16)19(28-20)26-7-2-8-29-9-11-30-12-10-29/h3-6,13H,2,7-12H2,1H3,(H2,25,26,27,28)
InChIKeyWDGSVDKJDQUDOG-UHFFFAOYSA-N
XLogP4.55
TPSA62.31 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 122190177) is 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is CNc1nc(NCCCN2CCOCC2)c2sc(-c3ccc(C(F)(F)F)cc3)cc2n1.
What is the InChIKey of 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is WDGSVDKJDQUDOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F3N5OS/c1-25-20-27-16-13-17(14-3-5-15(6-4-14)21(22,23)24)31-18(16)19(28-20)26-7-2-8-29-9-11-30-12-10-29/h3-6,13H,2,7-12H2,1H3,(H2,25,26,27,28).
What are the key properties of 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine?
2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 451.52 g/mol, XLogP of 4.55, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-4-N-(3-morpholin-4-ylpropyl)-6-[4-(trifluoromethyl)phenyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 122190177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).