3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

C26H28FN3O3S — CID 58980887

IUPAC3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCC(C)(C)CN(C)C
InChIInChI=1S/C26H28FN3O3S/c1-26(2,14-29(3)4)15-33-21-11-10-19(12-22(21)32-5)30-16-28-20-13-23(34-24(20)25(30)31)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3
InChIKeyURDOBXAPPNIYPN-UHFFFAOYSA-N
MW481.59 g/mol
LogP5.23
Rot. Bonds8

About 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one

3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (PubChem CID 58980887) has the molecular formula C26H28FN3O3S and a molecular weight of 481.59 g/mol. Its IUPAC name is 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
PubChem CID58980887
Molecular FormulaC26H28FN3O3S
Molecular Weight481.59 g/mol
Exact Mass481.18
IUPAC Name3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one
SMILESCOc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCC(C)(C)CN(C)C
InChIInChI=1S/C26H28FN3O3S/c1-26(2,14-29(3)4)15-33-21-11-10-19(12-22(21)32-5)30-16-28-20-13-23(34-24(20)25(30)31)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3
InChIKeyURDOBXAPPNIYPN-UHFFFAOYSA-N
XLogP5.23
TPSA56.59 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500481.59
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-(4-chlorophenyl)-3-[4-[3-(dimethylamino)propoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980805
3-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-hydroxy-2-methylpropanoic acid
CID 71196669
6-(4-chlorophenyl)-3-[3-methoxy-4-(2-methyl-2-pyrrolidin-1-ylpropoxy)phenyl]thieno[3,2-d]pyrimidin-4-one
CID 58980830
6-(4-fluorophenyl)-3-(3-methoxy-4-pyrrolidin-1-ylphenyl)thieno[3,2-d]pyrimidin-4-one
CID 58851842
3-[4-[2-(4-chloro-N-methylanilino)ethoxy]-3-methoxyphenyl]-6-(4-chlorophenyl)thieno[3,2-d]pyrimidin-4-one
CID 58980879
3-[1-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-2-methylpropan-2-yl]oxy-3-oxopropanoic acid
CID 58858098
CID 88968291
CID 88968291
6-bromo-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 58858091
6-(4-chloro-2-methylphenyl)-3-[4-(2-hydroxy-2-methylpropoxy)-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 16718705
4-[3-[3-methoxy-4-(2-methylpropoxy)phenyl]-4-oxothieno[3,2-d]pyrimidin-6-yl]benzonitrile
CID 143449945
6-(4-chlorophenyl)-3-[4-[[(3S)-3-fluoropyrrolidin-1-yl]methoxy]-3-methoxyphenyl]thieno[3,2-d]pyrimidin-4-one
CID 69372914
3-[2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]ethyl]-1,1-diethylurea
CID 16718744

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one (CID 58980887) is 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is COc1cc(-n2cnc3cc(-c4ccc(F)cc4)sc3c2=O)ccc1OCC(C)(C)CN(C)C.
What is the InChIKey of 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
The InChIKey is URDOBXAPPNIYPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FN3O3S/c1-26(2,14-29(3)4)15-33-21-11-10-19(12-22(21)32-5)30-16-28-20-13-23(34-24(20)25(30)31)17-6-8-18(27)9-7-17/h6-13,16H,14-15H2,1-5H3.
What are the key properties of 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one?
3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one has a molecular weight of 481.59 g/mol, XLogP of 5.23, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-(dimethylamino)-2,2-dimethylpropoxy]-3-methoxyphenyl]-6-(4-fluorophenyl)thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 58980887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).