2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide

C16H16Cl2N6OS — CID 122328809

About 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide (PubChem CID 122328809) has the molecular formula C16H16Cl2N6OS and a molecular weight of 411.32 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
• PubChem CID: 122328809
• Molecular Formula: C16H16Cl2N6OS
• Molecular Weight: 411.32 g/mol
• Exact Mass: 410.05
• IUPAC Name: 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide
• SMILES: Cc1ncn(-c2cc(NCCNC(=O)c3cc(Cl)sc3Cl)ncn2)c1C
• InChI: InChI=1S/C16H16Cl2N6OS/c1-9-10(2)24(8-23-9)14-6-13(21-7-22-14)19-3-4-20-16(25)11-5-12(17)26-15(11)18/h5-8H,3-4H2,1-2H3,(H,20,25)(H,19,21,22)
• InChIKey: GPVWLCCPSSYZIO-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 84.73 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	411.32
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide (CID 122328809) is 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide is Cc1ncn(-c2cc(NCCNC(=O)c3cc(Cl)sc3Cl)ncn2)c1C.

What is the InChIKey of 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide?

The InChIKey is GPVWLCCPSSYZIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl2N6OS/c1-9-10(2)24(8-23-9)14-6-13(21-7-22-14)19-3-4-20-16(25)11-5-12(17)26-15(11)18/h5-8H,3-4H2,1-2H3,(H,20,25)(H,19,21,22).

What are the key properties of 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide?

2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide has a molecular weight of 411.32 g/mol, XLogP of 3.49, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[[6-(4,5-dimethylimidazol-1-yl)pyrimidin-4-yl]amino]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 122328809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).