1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide

C23H24N8O3S — CID 66549902

About 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide (PubChem CID 66549902) has the molecular formula C23H24N8O3S and a molecular weight of 492.57 g/mol. Its IUPAC name is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide.

Molecular Properties

• Compound Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide
• PubChem CID: 66549902
• Molecular Formula: C23H24N8O3S
• Molecular Weight: 492.57 g/mol
• Exact Mass: 492.17
• IUPAC Name: 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide
• SMILES: COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4cnccn4)C3)nc3scnc23)cc1OC
• InChI: InChI=1S/C23H24N8O3S/c1-33-16-6-5-15(10-17(16)34-2)27-20-19-22(35-13-26-19)30-23(29-20)31-9-3-4-14(12-31)21(32)28-18-11-24-7-8-25-18/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,25,28,32)(H,27,29,30)
• InChIKey: DGRCAONNPRTXFV-UHFFFAOYSA-N
• XLogP: 3.49
• TPSA: 127.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.57
LogP ≤ 5	3.49
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide?

The IUPAC name of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide (CID 66549902) is 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide.

What is the SMILES notation for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide?

The canonical SMILES for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide is COc1ccc(Nc2nc(N3CCCC(C(=O)Nc4cnccn4)C3)nc3scnc23)cc1OC.

What is the InChIKey of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide?

The InChIKey is DGRCAONNPRTXFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N8O3S/c1-33-16-6-5-15(10-17(16)34-2)27-20-19-22(35-13-26-19)30-23(29-20)31-9-3-4-14(12-31)21(32)28-18-11-24-7-8-25-18/h5-8,10-11,13-14H,3-4,9,12H2,1-2H3,(H,25,28,32)(H,27,29,30).

What are the key properties of 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide?

1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide has a molecular weight of 492.57 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[7-(3,4-dimethoxyanilino)-[1,3]thiazolo[5,4-d]pyrimidin-5-yl]-N-pyrazin-2-ylpiperidine-3-carboxamide is sourced from PubChem (CID 66549902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).