1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione

C24H26F2N4O4S — CID 118010576

IUPAC1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F
InChIInChI=1S/C24H26F2N4O4S/c1-15-19-21(32)29(13-6-16-4-2-9-27-14-16)24(34)30(10-3-5-18(25)26)23(19)35-20(15)22(33)28-11-7-17(31)8-12-28/h2,4-5,9,14,17,31H,3,6-8,10-13H2,1H3
InChIKeyFJVUYQOEEVEQNC-UHFFFAOYSA-N
MW504.56 g/mol
LogP2.94
Rot. Bonds7

About 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione

1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione (PubChem CID 118010576) has the molecular formula C24H26F2N4O4S and a molecular weight of 504.56 g/mol. Its IUPAC name is 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
PubChem CID118010576
Molecular FormulaC24H26F2N4O4S
Molecular Weight504.56 g/mol
Exact Mass504.16
IUPAC Name1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione
SMILESCc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F
InChIInChI=1S/C24H26F2N4O4S/c1-15-19-21(32)29(13-6-16-4-2-9-27-14-16)24(34)30(10-3-5-18(25)26)23(19)35-20(15)22(33)28-11-7-17(31)8-12-28/h2,4-5,9,14,17,31H,3,6-8,10-13H2,1H3
InChIKeyFJVUYQOEEVEQNC-UHFFFAOYSA-N
XLogP2.94
TPSA97.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.56
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione with MolForge

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Related Compounds

1-(4,4-difluorobut-3-enyl)-5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylic acid;hydrochloride
CID 122483091
5-methyl-6-(3-oxopiperazine-1-carbonyl)-3-(2-phenylethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-2,4-dione
CID 118016393
[1-[3-[2-(4-chlorophenyl)ethyl]-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl] acetate
CID 118016334
2-[1-[3-(2-fluoro-2-phenylethyl)-5-methyl-2,4-dioxo-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidine-6-carbonyl]piperidin-4-yl]acetate
CID 154443518
ethyl 3-(2-amino-2-oxoethyl)-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 46728534
tert-butyl 5-methyl-2,4-dioxo-3-(2-pyridin-3-ylethyl)-1H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 118016369
6-(4-benzylpiperidine-1-carbonyl)-3,5-dimethylthieno[2,3-d]pyrimidin-4-one
CID 23825059
ethane;2-[6-ethoxycarbonyl-5-methyl-2,4-dioxo-1-(2-phenylethyl)thieno[2,3-d]pyrimidin-3-yl]acetic acid;hydrate
CID 145320071
5-(difluoromethyl)-6-(4-hydroxypiperidine-1-carbonyl)-3-propyl-1-[2-(trifluoromethoxy)ethyl]thieno[2,3-d]pyrimidine-2,4-dione
CID 118010545
5,6-dimethyl-3-(2-pyridin-3-ylethyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 60913613
N,N-diethyl-5-methyl-1-[(4-methylphenyl)methyl]-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 5067840
1-[(4-chlorophenyl)methyl]-N,N-diethyl-5-methyl-2,4-dioxo-3-(2-phenylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4661728

Frequently Asked Questions

What is the IUPAC name of 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The IUPAC name of 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione (CID 118010576) is 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione.
What is the SMILES notation for 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The canonical SMILES for 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione is Cc1c(C(=O)N2CCC(O)CC2)sc2c1c(=O)n(CCc1cccnc1)c(=O)n2CCC=C(F)F.
What is the InChIKey of 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
The InChIKey is FJVUYQOEEVEQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2N4O4S/c1-15-19-21(32)29(13-6-16-4-2-9-27-14-16)24(34)30(10-3-5-18(25)26)23(19)35-20(15)22(33)28-11-7-17(31)8-12-28/h2,4-5,9,14,17,31H,3,6-8,10-13H2,1H3.
What are the key properties of 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione?
1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione has a molecular weight of 504.56 g/mol, XLogP of 2.94, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,4-difluorobut-3-enyl)-6-(4-hydroxypiperidine-1-carbonyl)-5-methyl-3-(2-pyridin-3-ylethyl)thieno[2,3-d]pyrimidine-2,4-dione is sourced from PubChem (CID 118010576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).