2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide

C25H22N6O4S — CID 137363530

IUPAC2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide
SMILESCOc1cc(-n2cnc(Nc3nc(-c4ccccc4C(N)=O)nc4sccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H22N6O4S/c1-33-18-10-14(11-19(34-2)21(18)35-3)31-12-20(27-13-31)28-24-17-8-9-36-25(17)30-23(29-24)16-7-5-4-6-15(16)22(26)32/h4-13H,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyVQZQOQADQLNTRL-UHFFFAOYSA-N
MW502.56 g/mol
LogP4.41
Rot. Bonds8

About 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide

2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide (PubChem CID 137363530) has the molecular formula C25H22N6O4S and a molecular weight of 502.56 g/mol. Its IUPAC name is 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide.

Molecular Properties

Compound Name2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide
PubChem CID137363530
Molecular FormulaC25H22N6O4S
Molecular Weight502.56 g/mol
Exact Mass502.14
IUPAC Name2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide
SMILESCOc1cc(-n2cnc(Nc3nc(-c4ccccc4C(N)=O)nc4sccc34)c2)cc(OC)c1OC
InChIInChI=1S/C25H22N6O4S/c1-33-18-10-14(11-19(34-2)21(18)35-3)31-12-20(27-13-31)28-24-17-8-9-36-25(17)30-23(29-24)16-7-5-4-6-15(16)22(26)32/h4-13H,1-3H3,(H2,26,32)(H,28,29,30)
InChIKeyVQZQOQADQLNTRL-UHFFFAOYSA-N
XLogP4.41
TPSA126.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.56
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide?
The IUPAC name of 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide (CID 137363530) is 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide.
What is the SMILES notation for 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide?
The canonical SMILES for 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide is COc1cc(-n2cnc(Nc3nc(-c4ccccc4C(N)=O)nc4sccc34)c2)cc(OC)c1OC.
What is the InChIKey of 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide?
The InChIKey is VQZQOQADQLNTRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N6O4S/c1-33-18-10-14(11-19(34-2)21(18)35-3)31-12-20(27-13-31)28-24-17-8-9-36-25(17)30-23(29-24)16-7-5-4-6-15(16)22(26)32/h4-13H,1-3H3,(H2,26,32)(H,28,29,30).
What are the key properties of 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide?
2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide has a molecular weight of 502.56 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[1-(3,4,5-trimethoxyphenyl)imidazol-4-yl]amino]thieno[2,3-d]pyrimidin-2-yl]benzamide is sourced from PubChem (CID 137363530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).