ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

C24H31N7O3S — CID 152753969

About ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate

ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (PubChem CID 152753969) has the molecular formula C24H31N7O3S and a molecular weight of 497.63 g/mol. Its IUPAC name is ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• PubChem CID: 152753969
• Molecular Formula: C24H31N7O3S
• Molecular Weight: 497.63 g/mol
• Exact Mass: 497.22
• IUPAC Name: ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(-c3cnco3)cc(N3CCC(N4CCCCC4)CC3)n2)nc1C
• InChI: InChI=1S/C24H31N7O3S/c1-3-33-22(32)21-16(2)26-24(35-21)29-23-27-18(19-14-25-15-34-19)13-20(28-23)31-11-7-17(8-12-31)30-9-5-4-6-10-30/h13-15,17H,3-12H2,1-2H3,(H,26,27,28,29)
• InChIKey: JPWWWWPPZPXRIY-UHFFFAOYSA-N
• XLogP: 4.27
• TPSA: 109.51 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.63
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate (CID 152753969) is ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3cnco3)cc(N3CCC(N4CCCCC4)CC3)n2)nc1C.

What is the InChIKey of ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

The InChIKey is JPWWWWPPZPXRIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3S/c1-3-33-22(32)21-16(2)26-24(35-21)29-23-27-18(19-14-25-15-34-19)13-20(28-23)31-11-7-17(8-12-31)30-9-5-4-6-10-30/h13-15,17H,3-12H2,1-2H3,(H,26,27,28,29).

What are the key properties of ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate?

ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate has a molecular weight of 497.63 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-methyl-2-[[4-(1,3-oxazol-5-yl)-6-(4-piperidin-1-ylpiperidin-1-yl)pyrimidin-2-yl]amino]-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 152753969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).