N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

C20H17BrF2N4O3S — CID 5068304

IUPACN-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncn(CC(=O)N3CCCC3)c(=O)c12
InChIInChI=1S/C20H17BrF2N4O3S/c1-10-15-19(24-9-27(20(15)30)8-14(28)26-4-2-3-5-26)31-17(10)18(29)25-16-12(21)6-11(22)7-13(16)23/h6-7,9H,2-5,8H2,1H3,(H,25,29)
InChIKeyLJUJFALSCPFJOR-UHFFFAOYSA-N
MW511.35 g/mol
LogP3.68
Rot. Bonds4

About N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide

N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (PubChem CID 5068304) has the molecular formula C20H17BrF2N4O3S and a molecular weight of 511.35 g/mol. Its IUPAC name is N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
PubChem CID5068304
Molecular FormulaC20H17BrF2N4O3S
Molecular Weight511.35 g/mol
Exact Mass510.02
IUPAC NameN-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
SMILESCc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncn(CC(=O)N3CCCC3)c(=O)c12
InChIInChI=1S/C20H17BrF2N4O3S/c1-10-15-19(24-9-27(20(15)30)8-14(28)26-4-2-3-5-26)31-17(10)18(29)25-16-12(21)6-11(22)7-13(16)23/h6-7,9H,2-5,8H2,1H3,(H,25,29)
InChIKeyLJUJFALSCPFJOR-UHFFFAOYSA-N
XLogP3.68
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.35
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345764
N-(3-methoxyphenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 3345881
ethyl 5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1078234
propan-2-yl 5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxylate
CID 1193963
N-(3-chloro-2-methylphenyl)-5-methyl-3-(2-morpholin-4-yl-2-oxoethyl)-4-oxothieno[2,3-d]pyrimidine-6-carboxamide
CID 3420294
N-(2-methoxy-5-nitrophenyl)-5-methyl-4-oxo-3-(2-oxo-2-piperidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 4999290
cyclohexyl 3-[2-(azepan-1-yl)-2-oxoethyl]-5-methyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 40865448
N-(2-bromo-4,6-difluorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-yl)-5-methylthieno[2,3-d]pyrimidine-6-carboxamide
CID 23960486
N-(2-bromo-4,6-difluorophenyl)-2-[6-methyl-5-(4-methylpiperidin-1-yl)sulfonyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 3531571
N-benzyl-N,5-dimethyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide
CID 23793202
5-methyl-3-(2-oxo-2-piperidin-1-ylethyl)-6-phenylthieno[2,3-d]pyrimidin-4-one
CID 7889105
ethyl 2-[[5-methyl-3-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-4-oxothieno[2,3-d]pyrimidine-6-carbonyl]amino]acetate
CID 5203978

Frequently Asked Questions

What is the IUPAC name of N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide (CID 5068304) is N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is Cc1c(C(=O)Nc2c(F)cc(F)cc2Br)sc2ncn(CC(=O)N3CCCC3)c(=O)c12.
What is the InChIKey of N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is LJUJFALSCPFJOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF2N4O3S/c1-10-15-19(24-9-27(20(15)30)8-14(28)26-4-2-3-5-26)31-17(10)18(29)25-16-12(21)6-11(22)7-13(16)23/h6-7,9H,2-5,8H2,1H3,(H,25,29).
What are the key properties of N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide?
N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 511.35 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromo-4,6-difluorophenyl)-5-methyl-4-oxo-3-(2-oxo-2-pyrrolidin-1-ylethyl)thieno[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 5068304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).