3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

C25H28N4O4S — CID 58054954

About 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide

3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (PubChem CID 58054954) has the molecular formula C25H28N4O4S and a molecular weight of 480.59 g/mol. Its IUPAC name is 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

Molecular Properties

• Compound Name: 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• PubChem CID: 58054954
• Molecular Formula: C25H28N4O4S
• Molecular Weight: 480.59 g/mol
• Exact Mass: 480.18
• IUPAC Name: 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide
• SMILES: COc1cc(Cc2nc(NC3C4C=CC(C4)C3C(N)=O)c3scc(C)c3n2)cc(OC)c1OC
• InChI: InChI=1S/C25H28N4O4S/c1-12-11-34-23-20(12)27-18(9-13-7-16(31-2)22(33-4)17(8-13)32-3)28-25(23)29-21-15-6-5-14(10-15)19(21)24(26)30/h5-8,11,14-15,19,21H,9-10H2,1-4H3,(H2,26,30)(H,27,28,29)
• InChIKey: XIVQFUJDFKAPRZ-UHFFFAOYSA-N
• XLogP: 3.70
• TPSA: 108.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	480.59
LogP ≤ 5	3.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The IUPAC name of 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide (CID 58054954) is 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide.

What is the SMILES notation for 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The canonical SMILES for 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is COc1cc(Cc2nc(NC3C4C=CC(C4)C3C(N)=O)c3scc(C)c3n2)cc(OC)c1OC.

What is the InChIKey of 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

The InChIKey is XIVQFUJDFKAPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O4S/c1-12-11-34-23-20(12)27-18(9-13-7-16(31-2)22(33-4)17(8-13)32-3)28-25(23)29-21-15-6-5-14(10-15)19(21)24(26)30/h5-8,11,14-15,19,21H,9-10H2,1-4H3,(H2,26,30)(H,27,28,29).

What are the key properties of 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide?

3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide has a molecular weight of 480.59 g/mol, XLogP of 3.70, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-methyl-2-[(3,4,5-trimethoxyphenyl)methyl]thieno[3,2-d]pyrimidin-4-yl]amino]bicyclo[2.2.1]hept-5-ene-2-carboxamide is sourced from PubChem (CID 58054954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).