ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate

C25H27FN6O4S — CID 87353214

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

ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 87353214) has the molecular formula C25H27FN6O4S and a molecular weight of 526.59 g/mol. Its IUPAC name is ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 87353214
• Molecular Formula: C25H27FN6O4S
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.18
• IUPAC Name: ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[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(Cc2cccc(F)c2)C(=O)C3)nc1C
• InChI: InChI=1S/C25H27FN6O4S/c1-3-36-23(35)20-14(2)27-25(37-20)30-24-28-21(31-9-7-17(33)8-10-31)18-12-19(34)32(22(18)29-24)13-15-5-4-6-16(26)11-15/h4-6,11,17,33H,3,7-10,12-13H2,1-2H3,(H,27,28,29,30)
• InChIKey: NLZALAPSKOCUEK-UHFFFAOYSA-N
• XLogP: 3.35
• TPSA: 120.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	3.35
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate (CID 87353214) is ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate.

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

The canonical SMILES for ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[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(Cc2cccc(F)c2)C(=O)C3)nc1C.

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

The InChIKey is NLZALAPSKOCUEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27FN6O4S/c1-3-36-23(35)20-14(2)27-25(37-20)30-24-28-21(31-9-7-17(33)8-10-31)18-12-19(34)32(22(18)29-24)13-15-5-4-6-16(26)11-15/h4-6,11,17,33H,3,7-10,12-13H2,1-2H3,(H,27,28,29,30).

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

ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 526.59 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[7-[(3-fluorophenyl)methyl]-4-(4-hydroxypiperidin-1-yl)-6-oxo-5H-pyrrolo[2,3-d]pyrimidin-2-yl]amino]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 87353214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).