1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea

C27H26F3N5O3S — CID 58228920

IUPAC1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C27H26F3N5O3S/c1-2-31-26(36)33-21-8-5-18(14-22(21)38-27(28,29)30)20-16-39-23-15-32-24(34-25(20)23)13-17-3-6-19(7-4-17)35-9-11-37-12-10-35/h3-8,14-16H,2,9-13H2,1H3,(H2,31,33,36)
InChIKeyRJGIFOIEQDINJM-UHFFFAOYSA-N
MW557.60 g/mol
LogP5.83
Rot. Bonds7

About 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea

1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea (PubChem CID 58228920) has the molecular formula C27H26F3N5O3S and a molecular weight of 557.60 g/mol. Its IUPAC name is 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
PubChem CID58228920
Molecular FormulaC27H26F3N5O3S
Molecular Weight557.60 g/mol
Exact Mass557.17
IUPAC Name1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea
SMILESCCNC(=O)Nc1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F
InChIInChI=1S/C27H26F3N5O3S/c1-2-31-26(36)33-21-8-5-18(14-22(21)38-27(28,29)30)20-16-39-23-15-32-24(34-25(20)23)13-17-3-6-19(7-4-17)35-9-11-37-12-10-35/h3-8,14-16H,2,9-13H2,1H3,(H2,31,33,36)
InChIKeyRJGIFOIEQDINJM-UHFFFAOYSA-N
XLogP5.83
TPSA88.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500557.60
LogP ≤ 55.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Analyze 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The IUPAC name of 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea (CID 58228920) is 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea.
What is the SMILES notation for 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The canonical SMILES for 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea is CCNC(=O)Nc1ccc(-c2csc3cnc(Cc4ccc(N5CCOCC5)cc4)nc23)cc1OC(F)(F)F.
What is the InChIKey of 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
The InChIKey is RJGIFOIEQDINJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N5O3S/c1-2-31-26(36)33-21-8-5-18(14-22(21)38-27(28,29)30)20-16-39-23-15-32-24(34-25(20)23)13-17-3-6-19(7-4-17)35-9-11-37-12-10-35/h3-8,14-16H,2,9-13H2,1H3,(H2,31,33,36).
What are the key properties of 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea?
1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea has a molecular weight of 557.60 g/mol, XLogP of 5.83, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[4-[2-[(4-morpholin-4-ylphenyl)methyl]thieno[3,2-d]pyrimidin-7-yl]-2-(trifluoromethoxy)phenyl]urea is sourced from PubChem (CID 58228920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).