ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C26H30N10O3S — CID 87353653

About ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353653) has the molecular formula C26H30N10O3S and a molecular weight of 562.66 g/mol. Its IUPAC name is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353653
• Molecular Formula: C26H30N10O3S
• Molecular Weight: 562.66 g/mol
• Exact Mass: 562.22
• IUPAC Name: ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(-c4nn[nH]n4)cc2)CC3)nc1C
• InChI: InChI=1S/C26H30N10O3S/c1-3-39-24(38)20-15(2)27-26(40-20)30-25-28-22(35-11-8-18(37)9-12-35)19-10-13-36(23(19)29-25)14-16-4-6-17(7-5-16)21-31-33-34-32-21/h4-7,18,37H,3,8-14H2,1-2H3,(H,27,28,29,30)(H,31,32,33,34)
• InChIKey: VQJHQQKRJKDHDM-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 158.17 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.66
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353653) is ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is CCOC(=O)c1sc(Nc2nc(N3CCC(O)CC3)c3c(n2)N(Cc2ccc(-c4nn[nH]n4)cc2)CC3)nc1C.

What is the InChIKey of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is VQJHQQKRJKDHDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N10O3S/c1-3-39-24(38)20-15(2)27-26(40-20)30-25-28-22(35-11-8-18(37)9-12-35)19-10-13-36(23(19)29-25)14-16-4-6-17(7-5-16)21-31-33-34-32-21/h4-7,18,37H,3,8-14H2,1-2H3,(H,27,28,29,30)(H,31,32,33,34).

What are the key properties of ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 562.66 g/mol, XLogP of 2.87, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[4-(4-hydroxypiperidin-1-yl)-7-[[4-(2H-tetrazol-5-yl)phenyl]methyl]-5,6-dihydropyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).