4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

C34H41N7O2 — CID 59557867

About 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 59557867) has the molecular formula C34H41N7O2 and a molecular weight of 579.75 g/mol. Its IUPAC name is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
• PubChem CID: 59557867
• Molecular Formula: C34H41N7O2
• Molecular Weight: 579.75 g/mol
• Exact Mass: 579.33
• IUPAC Name: 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(CN3CCN(C)CC3)nn2)c(=O)n(C)c1
• InChI: InChI=1S/C34H41N7O2/c1-23-28(8-7-9-29(23)36-32(42)24-10-12-26(13-11-24)34(2,3)4)25-20-30(33(43)40(6)21-25)35-31-15-14-27(37-38-31)22-41-18-16-39(5)17-19-41/h7-15,20-21H,16-19,22H2,1-6H3,(H,35,38)(H,36,42)
• InChIKey: NAKSDFWLNGTIIM-UHFFFAOYSA-N
• XLogP: 5.19
• TPSA: 95.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	579.75
LogP ≤ 5	5.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The IUPAC name of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 59557867) is 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

What is the SMILES notation for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The canonical SMILES for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cccc1-c1cc(Nc2ccc(CN3CCN(C)CC3)nn2)c(=O)n(C)c1.

What is the InChIKey of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?

The InChIKey is NAKSDFWLNGTIIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41N7O2/c1-23-28(8-7-9-29(23)36-32(42)24-10-12-26(13-11-24)34(2,3)4)25-20-30(33(43)40(6)21-25)35-31-15-14-27(37-38-31)22-41-18-16-39(5)17-19-41/h7-15,20-21H,16-19,22H2,1-6H3,(H,35,38)(H,36,42).

What are the key properties of 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide?

4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 579.75 g/mol, XLogP of 5.19, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[2-methyl-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]pyridazin-3-yl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 59557867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).