2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

C38H41FN8O4 — CID 86683928

About 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (PubChem CID 86683928) has the molecular formula C38H41FN8O4 and a molecular weight of 692.80 g/mol. Its IUPAC name is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

Molecular Properties

• Compound Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
• PubChem CID: 86683928
• Molecular Formula: C38H41FN8O4
• Molecular Weight: 692.80 g/mol
• Exact Mass: 692.32
• IUPAC Name: 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde
• SMILES: C[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1
• InChI: InChI=1S/C38H41FN8O4/c1-22-17-46(28-20-51-21-28)23(2)16-45(22)27-7-8-33(41-15-27)43-32-12-25(18-44(6)36(32)49)29-9-10-40-35(30(29)19-48)47-37(50)34-24(14-42-47)11-26(13-31(34)39)38(3,4)5/h7-15,18-19,22-23,28H,16-17,20-21H2,1-6H3,(H,41,43)/t22-,23+/m0/s1
• InChIKey: KUSUCHUNRYFMDS-XZOQPEGZSA-N
• XLogP: 4.83
• TPSA: 127.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.80
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The IUPAC name of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde (CID 86683928) is 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde.

What is the SMILES notation for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The canonical SMILES for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is C[C@@H]1CN(c2ccc(Nc3cc(-c4ccnc(-n5ncc6cc(C(C)(C)C)cc(F)c6c5=O)c4C=O)cn(C)c3=O)nc2)[C@@H](C)CN1C1COC1.

What is the InChIKey of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

The InChIKey is KUSUCHUNRYFMDS-XZOQPEGZSA-N. The full InChI is InChI=1S/C38H41FN8O4/c1-22-17-46(28-20-51-21-28)23(2)16-45(22)27-7-8-33(41-15-27)43-32-12-25(18-44(6)36(32)49)29-9-10-40-35(30(29)19-48)47-37(50)34-24(14-42-47)11-26(13-31(34)39)38(3,4)5/h7-15,18-19,22-23,28H,16-17,20-21H2,1-6H3,(H,41,43)/t22-,23+/m0/s1.

What are the key properties of 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde?

2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde has a molecular weight of 692.80 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(6-tert-butyl-8-fluoro-1-oxophthalazin-2-yl)-4-[5-[[5-[(2S,5R)-2,5-dimethyl-4-(oxetan-3-yl)piperazin-1-yl]-2-pyridinyl]amino]-1-methyl-6-oxo-3-pyridinyl]pyridine-3-carbaldehyde is sourced from PubChem (CID 86683928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).