N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

C26H27FN4O3S — CID 21010321

IUPACN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H27FN4O3S/c1-3-33-22-14-21(31-9-11-32-12-10-31)23(34-4-2)13-20(22)30-25-24-19(15-35-26(24)29-16-28-25)17-5-7-18(27)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,28,29,30)
InChIKeyXLVJNXGNIYBCGK-UHFFFAOYSA-N
MW494.59 g/mol
LogP5.88
Rot. Bonds8

About N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine

N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (PubChem CID 21010321) has the molecular formula C26H27FN4O3S and a molecular weight of 494.59 g/mol. Its IUPAC name is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
PubChem CID21010321
Molecular FormulaC26H27FN4O3S
Molecular Weight494.59 g/mol
Exact Mass494.18
IUPAC NameN-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
SMILESCCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncnc2scc(-c3ccc(F)cc3)c12
InChIInChI=1S/C26H27FN4O3S/c1-3-33-22-14-21(31-9-11-32-12-10-31)23(34-4-2)13-20(22)30-25-24-19(15-35-26(24)29-16-28-25)17-5-7-18(27)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,28,29,30)
InChIKeyXLVJNXGNIYBCGK-UHFFFAOYSA-N
XLogP5.88
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-(4-fluorophenyl)-N-(2-methoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 1194680
5-(4-fluorophenyl)-N-[4-(4-methylpiperazin-1-yl)phenyl]thieno[2,3-d]pyrimidin-4-amine
CID 21011948
5-(3,4-dimethoxyphenyl)-N-(2-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010561
N-[(2R)-butan-2-yl]-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 92725820
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-5-(4-ethylphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 28505372
N-(2,4-dimethylphenyl)-5-(4-ethoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21011311
5-(4-fluorophenyl)-N-[2-morpholin-4-yl-2-(oxolan-3-yl)ethyl]thieno[2,3-d]pyrimidin-4-amine
CID 42941769
5-(4-fluorophenyl)-4-[4-(4-fluorophenyl)piperazin-1-yl]thieno[2,3-d]pyrimidine
CID 16553323
dimethyl 5-[[5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-yl]amino]benzene-1,3-dicarboxylate
CID 21009153
5-(4-fluorophenyl)-N-(2-methyl-5-nitrophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21010769
5-(3,4-dimethylphenyl)-N-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine
CID 7673774
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-1-[(4-fluorophenyl)methyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55764914

Frequently Asked Questions

What is the IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The IUPAC name of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine (CID 21010321) is N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine.
What is the SMILES notation for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The canonical SMILES for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is CCOc1cc(N2CCOCC2)c(OCC)cc1Nc1ncnc2scc(-c3ccc(F)cc3)c12.
What is the InChIKey of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
The InChIKey is XLVJNXGNIYBCGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FN4O3S/c1-3-33-22-14-21(31-9-11-32-12-10-31)23(34-4-2)13-20(22)30-25-24-19(15-35-26(24)29-16-28-25)17-5-7-18(27)8-6-17/h5-8,13-16H,3-4,9-12H2,1-2H3,(H,28,29,30).
What are the key properties of N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine?
N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine has a molecular weight of 494.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,5-diethoxy-4-morpholin-4-ylphenyl)-5-(4-fluorophenyl)thieno[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 21010321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).