3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C21H16F2N4O3S — CID 10343287

IUPAC3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2ccc(F)c(F)c2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C21H16F2N4O3S/c1-26-20-14(9-17(31-20)18(28)25-10-12-4-6-24-7-5-12)19(29)27(21(26)30)11-13-2-3-15(22)16(23)8-13/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyVIKQFWRVDPCUHI-UHFFFAOYSA-N
MW442.45 g/mol
LogP2.41
Rot. Bonds5

About 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide

3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 10343287) has the molecular formula C21H16F2N4O3S and a molecular weight of 442.45 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID10343287
Molecular FormulaC21H16F2N4O3S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCn1c(=O)n(Cc2ccc(F)c(F)c2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C21H16F2N4O3S/c1-26-20-14(9-17(31-20)18(28)25-10-12-4-6-24-7-5-12)19(29)27(21(26)30)11-13-2-3-15(22)16(23)8-13/h2-9H,10-11H2,1H3,(H,25,28)
InChIKeyVIKQFWRVDPCUHI-UHFFFAOYSA-N
XLogP2.41
TPSA85.99 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide with MolForge

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

Launch Full Analysis

Related Compounds

1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[[methyl(pyridin-3-ylmethyl)amino]methyl]-2,4-dioxo-3-phenylthieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 53388959
1-(3-((S)-piperidin-3-ylcarbamoyl)-5-(pyridin-3-yl)thiophen-2-yl)urea
CID 44560620
(S)-1-(3-(piperidin-3-ylcarbamoyl)-5-(pyridin-4-yl)thiophen-2-yl)urea
CID 44560621
2-methyl-6-(pyridin-4-yl)-2-(2,2,2-trifluoroethyl)-2,3-dihydrothieno[3,2-d]pyrimidin-4(1H)-one
CID 66743837
6'-(pyridin-4-yl)-1'H-spiro[cyclohexane-1,2'-thieno[3,2-d]pyrimidin]-4'(3'H)-one
CID 66744214
2,2-dimethyl-6-(pyridin-4-yl)-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 66744239
US9776991, Example 4
CID 118112761
7-Methyl-2-pyridin-2-yl-1,2,5,6,7,8-hexahydropyrido[4',3':4,5]thieno[2,3-d]pyrimidin-4-ol
CID 660442
N-[2-[4-(2-fluorophenyl)piperazino]-1-methyl-2-(2-thienyl)ethyl]nicotinamide
CID 16195013
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[3,2-c]pyridin-2-yl]urea
CID 53317444
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-c]pyridin-2-yl]urea
CID 53322942
1-Ethyl-3-[3-[4-[1-(3,3,3-trifluoro-2,2-dimethylpropanoyl)piperidin-4-yl]piperazine-1-carbonyl]thieno[2,3-b]pyridin-2-yl]urea
CID 53324006

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 10343287) is 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cn1c(=O)n(Cc2ccc(F)c(F)c2)c(=O)c2cc(C(=O)NCc3ccncc3)sc21.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is VIKQFWRVDPCUHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N4O3S/c1-26-20-14(9-17(31-20)18(28)25-10-12-4-6-24-7-5-12)19(29)27(21(26)30)11-13-2-3-15(22)16(23)8-13/h2-9H,10-11H2,1H3,(H,25,28).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 442.45 g/mol, XLogP of 2.41, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2,4-dioxo-N-(pyridin-4-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10343287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).