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

C22H20F2N4O3S — CID 10321910

IUPAC3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(CNC(=O)c2cc3c(s2)N(C)C(=O)N(Cc2ccc(F)c(F)c2)C3)ccn1
InChIInChI=1S/C22H20F2N4O3S/c1-27-21-15(12-28(22(27)30)11-14-3-4-16(23)17(24)7-14)9-18(32-21)20(29)26-10-13-5-6-25-19(8-13)31-2/h3-9H,10-12H2,1-2H3,(H,26,29)
InChIKeyCUCWEFHFFSTPCX-UHFFFAOYSA-N
MW458.49 g/mol
LogP3.93
Rot. Bonds6

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

3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 10321910) has the molecular formula C22H20F2N4O3S and a molecular weight of 458.49 g/mol. Its IUPAC name is 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID10321910
Molecular FormulaC22H20F2N4O3S
Molecular Weight458.49 g/mol
Exact Mass458.12
IUPAC Name3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCOc1cc(CNC(=O)c2cc3c(s2)N(C)C(=O)N(Cc2ccc(F)c(F)c2)C3)ccn1
InChIInChI=1S/C22H20F2N4O3S/c1-27-21-15(12-28(22(27)30)11-14-3-4-16(23)17(24)7-14)9-18(32-21)20(29)26-10-13-5-6-25-19(8-13)31-2/h3-9H,10-12H2,1-2H3,(H,26,29)
InChIKeyCUCWEFHFFSTPCX-UHFFFAOYSA-N
XLogP3.93
TPSA74.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.49
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

1-[4-[1-[(2,6-Difluorophenyl)methyl]-5-[(dimethylamino)methyl]-3-(6-methoxy-3-pyridinyl)-2,4-dioxothieno[2,3-d]pyrimidin-6-yl]phenyl]-3-methoxyurea
CID 10371708
7-(4-fluoro-2-methoxyphenyl)-2-pyridin-4-yl-5H-thieno[3,2-c]pyridin-4-one
CID 56677280
US9776991, Example 57
CID 118112583
US9776991, Example 135
CID 118112674
US9776991, Example 149
CID 118136947
US9776991, Example 34
CID 135236077
2-[4-(3-Fluoro-4-methoxybenzoyl)piperazin-1-YL]-N-[(thiophen-2-YL)methyl]pyridine-3-carboxamide
CID 46084332
2-{4-[5-(3,4-Difluorophenyl)thiophene-2-carbonyl]piperazin-1-YL}-N-[(4-methoxyphenyl)methyl]pyridine-3-carboxamide
CID 46084580
5-(6-methoxy-3-pyridinyl)-N-[[3-(trifluoromethyl)phenyl]methyl]thiophene-2-carboxamide
CID 117087138
3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2,4-dioxothieno[2,3-d]pyrimidine-6-carboxamide
CID 9982238
3-[(3-Fluorophenyl)methyl]-6-[3-(2-methoxy-4-pyridinyl)prop-1-ynyl]-1-methylthieno[2,3-d]pyrimidine-2,4-dione
CID 10113829
5-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-7-methyl-6-oxothieno[2,3-b]pyridine-2-carboxamide
CID 10253488

Frequently Asked Questions

What is the IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide (CID 10321910) is 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide is COc1cc(CNC(=O)c2cc3c(s2)N(C)C(=O)N(Cc2ccc(F)c(F)c2)C3)ccn1.
What is the InChIKey of 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is CUCWEFHFFSTPCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F2N4O3S/c1-27-21-15(12-28(22(27)30)11-14-3-4-16(23)17(24)7-14)9-18(32-21)20(29)26-10-13-5-6-25-19(8-13)31-2/h3-9H,10-12H2,1-2H3,(H,26,29).
What are the key properties of 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide?
3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 458.49 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,4-difluorophenyl)methyl]-N-[(2-methoxy-4-pyridinyl)methyl]-1-methyl-2-oxo-4H-thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 10321910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).