5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide

C81H95FN18O12 — CID 158383095

About 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide

5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide (PubChem CID 158383095) has the molecular formula C81H95FN18O12 and a molecular weight of 1531.76 g/mol. Its IUPAC name is 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide.

Molecular Properties

• Compound Name: 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide
• PubChem CID: 158383095
• Molecular Formula: C81H95FN18O12
• Molecular Weight: 1531.76 g/mol
• Exact Mass: 1530.74
• IUPAC Name: 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide
• SMILES: CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)CO)cc4F)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC5(CC5C(=O)NO)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC5(CCN(c6ncc(C(=O)CO)cn6)CC5)C4)ccc3OCC)nc12
• InChI: InChI=1S/C31H38N8O4.C26H27FN4O4.C24H30N6O4/c1-4-6-23-26-27(37(3)36-23)29(42)35-28(34-26)22-15-21(7-8-25(22)43-5-2)39-14-11-31(19-39)9-12-38(13-10-31)30-32-16-20(17-33-30)24(41)18-40;1-4-6-20-23-24(31(3)30-20)26(34)29-25(28-23)18-12-15(7-10-22(18)35-5-2)11-16-8-9-17(13-19(16)27)21(33)14-32;1-4-6-17-19-20(29(3)27-17)23(32)26-21(25-19)15-11-14(7-8-18(15)34-5-2)30-10-9-24(13-30)12-16(24)22(31)28-33/h7-8,15-17,40H,4-6,9-14,18-19H2,1-3H3,(H,34,35,42);7-10,12-13,32H,4-6,11,14H2,1-3H3,(H,28,29,34);7-8,11,16,33H,4-6,9-10,12-13H2,1-3H3,(H,28,31)(H,25,26,32)
• InChIKey: GWAONOMNBGUVMK-UHFFFAOYSA-N
• XLogP: 9.11
• TPSA: 377.83 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 26
• Rotatable Bonds: 25
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1531.76
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide?

The IUPAC name of 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide (CID 158383095) is 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide.

What is the SMILES notation for 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide?

The canonical SMILES for 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide is CCCc1nn(C)c2c(=O)[nH]c(-c3cc(Cc4ccc(C(=O)CO)cc4F)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC5(CC5C(=O)NO)C4)ccc3OCC)nc12.CCCc1nn(C)c2c(=O)[nH]c(-c3cc(N4CCC5(CCN(c6ncc(C(=O)CO)cn6)CC5)C4)ccc3OCC)nc12.

What is the InChIKey of 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide?

The InChIKey is GWAONOMNBGUVMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N8O4.C26H27FN4O4.C24H30N6O4/c1-4-6-23-26-27(37(3)36-23)29(42)35-28(34-26)22-15-21(7-8-25(22)43-5-2)39-14-11-31(19-39)9-12-38(13-10-31)30-32-16-20(17-33-30)24(41)18-40;1-4-6-20-23-24(31(3)30-20)26(34)29-25(28-23)18-12-15(7-10-22(18)35-5-2)11-16-8-9-17(13-19(16)27)21(33)14-32;1-4-6-17-19-20(29(3)27-17)23(32)26-21(25-19)15-11-14(7-8-18(15)34-5-2)30-10-9-24(13-30)12-16(24)22(31)28-33/h7-8,15-17,40H,4-6,9-14,18-19H2,1-3H3,(H,34,35,42);7-10,12-13,32H,4-6,11,14H2,1-3H3,(H,28,29,34);7-8,11,16,33H,4-6,9-10,12-13H2,1-3H3,(H,28,31)(H,25,26,32).

What are the key properties of 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide?

5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide has a molecular weight of 1531.76 g/mol, XLogP of 9.11, 25 rotatable bonds, 7 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-ethoxy-5-[[2-fluoro-4-(2-hydroxyacetyl)phenyl]methyl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[2-ethoxy-5-[8-[5-(2-hydroxyacetyl)pyrimidin-2-yl]-2,8-diazaspiro[4.5]decan-2-yl]phenyl]-1-methyl-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-7-one;5-[4-ethoxy-3-(1-methyl-7-oxo-3-propyl-6H-pyrazolo[4,5-d]pyrimidin-5-yl)phenyl]-N-hydroxy-5-azaspiro[2.4]heptane-2-carboxamide is sourced from PubChem (CID 158383095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).