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

C21H18F2N4O2S — CID 11743311

IUPAC3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN1C(=O)N(Cc2ccc(F)c(F)c2)Cc2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C21H18F2N4O2S/c1-26-20-15(9-18(30-20)19(28)25-10-13-4-6-24-7-5-13)12-27(21(26)29)11-14-2-3-16(22)17(23)8-14/h2-9H,10-12H2,1H3,(H,25,28)
InChIKeyJUKBFTGKKYBDSE-UHFFFAOYSA-N
MW428.46 g/mol
LogP3.92
Rot. Bonds5

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

3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 11743311) has the molecular formula C21H18F2N4O2S and a molecular weight of 428.46 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID11743311
Molecular FormulaC21H18F2N4O2S
Molecular Weight428.46 g/mol
Exact Mass428.11
IUPAC Name3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCN1C(=O)N(Cc2ccc(F)c(F)c2)Cc2cc(C(=O)NCc3ccncc3)sc21
InChIInChI=1S/C21H18F2N4O2S/c1-26-20-15(9-18(30-20)19(28)25-10-13-4-6-24-7-5-13)12-27(21(26)29)11-14-2-3-16(22)17(23)8-14/h2-9H,10-12H2,1H3,(H,25,28)
InChIKeyJUKBFTGKKYBDSE-UHFFFAOYSA-N
XLogP3.92
TPSA65.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.46
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

2-Pyridin-4-ylspiro[5,6-dihydrothieno[3,2-c]pyridine-7,1'-cyclohexane]-4-one
CID 54764920
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-phenylthiophen-2-yl)methanone
CID 42606107
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
2,2-dimethyl-6-(pyridin-4-yl)-2,3-dihydrothieno[2,3-d]pyrimidin-4(1H)-one
CID 66744239
N-[4-(1-benzoylpiperidin-4-yl)butyl]thieno[2,3-c]pyridine-2-carboxamide
CID 70983109
7-(4-(2-Pivalamidoethyl)piperidin-1-yl)thieno[2,3-c]pyridine-2-carboxamide
CID 71654989
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-{5-ethyl-3-[(4-methyl-1-piperazinyl)(4-pyridinyl)methyl]-2-thienyl}benzamide
CID 3534616
N-[2-[4-(2-fluorophenyl)piperazino]-1-methyl-2-(2-thienyl)ethyl]nicotinamide
CID 16195013
[4-Fluoro-4-[[(5-methyl-2-pyridinyl)methylamino]methyl]piperidin-1-yl]-(5-fluorothiophen-2-yl)methanone
CID 42605990

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 11743311) is 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide is CN1C(=O)N(Cc2ccc(F)c(F)c2)Cc2cc(C(=O)NCc3ccncc3)sc21.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is JUKBFTGKKYBDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N4O2S/c1-26-20-15(9-18(30-20)19(28)25-10-13-4-6-24-7-5-13)12-27(21(26)29)11-14-2-3-16(22)17(23)8-14/h2-9H,10-12H2,1H3,(H,25,28).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 428.46 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-1-methyl-2-oxo-N-(pyridin-4-ylmethyl)-4H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 11743311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).