6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one

C51H58ClFN12O6 — CID 158846185

About 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one (PubChem CID 158846185) has the molecular formula C51H58ClFN12O6 and a molecular weight of 989.55 g/mol. Its IUPAC name is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one.

Molecular Properties

• Compound Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one
• PubChem CID: 158846185
• Molecular Formula: C51H58ClFN12O6
• Molecular Weight: 989.55 g/mol
• Exact Mass: 988.43
• IUPAC Name: 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one
• SMILES: Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O
• InChI: InChI=1S/C35H38FN7O4.C16H20ClN5O2/c1-34(2,3)22-15-21-18-38-43(33(46)31(21)26(36)16-22)29-8-6-7-24(25(29)20-44)27-17-28(32(45)41(5)40-27)39-30-10-9-23(19-37-30)42-13-11-35(4,47)12-14-42;1-16(24)5-7-22(8-6-16)11-3-4-14(18-10-11)19-12-9-13(17)20-21(2)15(12)23/h6-10,15-19,44,47H,11-14,20H2,1-5H3,(H,37,39);3-4,9-10,24H,5-8H2,1-2H3,(H,18,19)
• InChIKey: IYWDNQSKQADWGL-UHFFFAOYSA-N
• XLogP: 6.49
• TPSA: 221.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	989.55
LogP ≤ 5	6.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one?

The IUPAC name of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one (CID 158846185) is 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one.

What is the SMILES notation for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one?

The canonical SMILES for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one is Cn1nc(-c2cccc(-n3ncc4cc(C(C)(C)C)cc(F)c4c3=O)c2CO)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O.Cn1nc(Cl)cc(Nc2ccc(N3CCC(C)(O)CC3)cn2)c1=O.

What is the InChIKey of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one?

The InChIKey is IYWDNQSKQADWGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38FN7O4.C16H20ClN5O2/c1-34(2,3)22-15-21-18-38-43(33(46)31(21)26(36)16-22)29-8-6-7-24(25(29)20-44)27-17-28(32(45)41(5)40-27)39-30-10-9-23(19-37-30)42-13-11-35(4,47)12-14-42;1-16(24)5-7-22(8-6-16)11-3-4-14(18-10-11)19-12-9-13(17)20-21(2)15(12)23/h6-10,15-19,44,47H,11-14,20H2,1-5H3,(H,37,39);3-4,9-10,24H,5-8H2,1-2H3,(H,18,19).

What are the key properties of 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one?

6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one has a molecular weight of 989.55 g/mol, XLogP of 6.49, 9 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 6-tert-butyl-8-fluoro-2-[2-(hydroxymethyl)-3-[5-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-1-methyl-6-oxopyridazin-3-yl]phenyl]phthalazin-1-one;6-chloro-4-[[5-(4-hydroxy-4-methylpiperidin-1-yl)-2-pyridinyl]amino]-2-methylpyridazin-3-one is sourced from PubChem (CID 158846185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).