2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide

C22H19BrN4O2S — CID 16553270

IUPAC2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)c2ncnc3scc(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C22H19BrN4O2S/c1-27(11-19(28)26-16-7-9-17(29-2)10-8-16)21-20-18(12-30-22(20)25-13-24-21)14-3-5-15(23)6-4-14/h3-10,12-13H,11H2,1-2H3,(H,26,28)
InChIKeyOIENAOHCPMNHLF-UHFFFAOYSA-N
MW483.39 g/mol
LogP5.20
Rot. Bonds6

About 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide

2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide (PubChem CID 16553270) has the molecular formula C22H19BrN4O2S and a molecular weight of 483.39 g/mol. Its IUPAC name is 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide.

Molecular Properties

Compound Name2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide
PubChem CID16553270
Molecular FormulaC22H19BrN4O2S
Molecular Weight483.39 g/mol
Exact Mass482.04
IUPAC Name2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide
SMILESCOc1ccc(NC(=O)CN(C)c2ncnc3scc(-c4ccc(Br)cc4)c23)cc1
InChIInChI=1S/C22H19BrN4O2S/c1-27(11-19(28)26-16-7-9-17(29-2)10-8-16)21-20-18(12-30-22(20)25-13-24-21)14-3-5-15(23)6-4-14/h3-10,12-13H,11H2,1-2H3,(H,26,28)
InChIKeyOIENAOHCPMNHLF-UHFFFAOYSA-N
XLogP5.20
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.39
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-methyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 8566197
N-(4-methoxyphenyl)-2-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]oxyacetamide
CID 2483746
N,N-dimethyl-2-[methyl-[5-(4-methylphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]acetamide
CID 9109926
2-[[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-propylacetamide
CID 9195777
N-(4-chlorophenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 1189430
2-[(4-bromophenyl)methyl-methylamino]-N-(4-methoxyphenyl)acetamide
CID 2657324
3-[[5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-4-yl]amino]propanoic acid
CID 28841900
N-(4-ethylphenyl)-2-[5-(4-methoxyphenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
CID 992632
5-(4-bromophenyl)-N-(4-butoxyphenyl)thieno[2,3-d]pyrimidin-4-amine
CID 21012536
2-[4-amino-5-(4-methoxyphenyl)thieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(4-methoxyphenyl)acetamide
CID 39354642
2-[5-(4-bromophenyl)-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(3,4-dimethoxyphenyl)acetamide
CID 40862675
N-(4-methylphenyl)-2-(5-phenylthieno[2,3-d]pyrimidin-4-yl)oxyacetamide
CID 2708025

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The IUPAC name of 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide (CID 16553270) is 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide.
What is the SMILES notation for 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The canonical SMILES for 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide is COc1ccc(NC(=O)CN(C)c2ncnc3scc(-c4ccc(Br)cc4)c23)cc1.
What is the InChIKey of 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide?
The InChIKey is OIENAOHCPMNHLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrN4O2S/c1-27(11-19(28)26-16-7-9-17(29-2)10-8-16)21-20-18(12-30-22(20)25-13-24-21)14-3-5-15(23)6-4-14/h3-10,12-13H,11H2,1-2H3,(H,26,28).
What are the key properties of 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide?
2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide has a molecular weight of 483.39 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-bromophenyl)thieno[2,3-d]pyrimidin-4-yl]-methylamino]-N-(4-methoxyphenyl)acetamide is sourced from PubChem (CID 16553270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).