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

C23H25N9O3S — CID 23545939

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

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 23545939) has the molecular formula C23H25N9O3S and a molecular weight of 507.58 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 23545939
• Molecular Formula: C23H25N9O3S
• Molecular Weight: 507.58 g/mol
• Exact Mass: 507.18
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(N3CCC(O)CC3)n2)nc1C
• InChI: InChI=1S/C23H25N9O3S/c1-3-35-21(34)19-13(2)24-23(36-19)27-22-25-17(12-18(26-22)32-10-8-16(33)9-11-32)14-4-6-15(7-5-14)20-28-30-31-29-20/h4-7,12,16,33H,3,8-11H2,1-2H3,(H,24,25,26,27)(H,28,29,30,31)
• InChIKey: AAWXGZNVSVTKIS-UHFFFAOYSA-N
• XLogP: 2.97
• TPSA: 154.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.58
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 23545939) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]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-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(-c3ccc(-c4nn[nH]n4)cc3)cc(N3CCC(O)CC3)n2)nc1C.

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

The InChIKey is AAWXGZNVSVTKIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N9O3S/c1-3-35-21(34)19-13(2)24-23(36-19)27-22-25-17(12-18(26-22)32-10-8-16(33)9-11-32)14-4-6-15(7-5-14)20-28-30-31-29-20/h4-7,12,16,33H,3,8-11H2,1-2H3,(H,24,25,26,27)(H,28,29,30,31).

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

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 507.58 g/mol, XLogP of 2.97, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-6-[4-(2H-tetrazol-5-yl)phenyl]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 23545939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).