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

C24H36N6O4S — CID 87088381

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

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87088381) has the molecular formula C24H36N6O4S and a molecular weight of 504.66 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87088381
• Molecular Formula: C24H36N6O4S
• Molecular Weight: 504.66 g/mol
• Exact Mass: 504.25
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)cc(N3CCC(C(C)(C)O)CC3)n2)nc1C
• InChI: InChI=1S/C24H36N6O4S/c1-5-34-21(32)20-15(2)25-23(35-20)28-22-26-18(29-10-6-16(7-11-29)24(3,4)33)14-19(27-22)30-12-8-17(31)9-13-30/h14,16-17,31,33H,5-13H2,1-4H3,(H,25,26,27,28)
• InChIKey: RUXOXRSXMOFZSK-UHFFFAOYSA-N
• XLogP: 3.11
• TPSA: 123.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.66
LogP ≤ 5	3.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87088381) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

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

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

The InChIKey is RUXOXRSXMOFZSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H36N6O4S/c1-5-34-21(32)20-15(2)25-23(35-20)28-22-26-18(29-10-6-16(7-11-29)24(3,4)33)14-19(27-22)30-12-8-17(31)9-13-30/h14,16-17,31,33H,5-13H2,1-4H3,(H,25,26,27,28).

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

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 504.66 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87088381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).