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

C35H40N8O2 — CID 90837463

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

N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide (PubChem CID 90837463) has the molecular formula C35H40N8O2 and a molecular weight of 604.76 g/mol. Its IUPAC name is N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide.

Molecular Properties

• Compound Name: N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
• PubChem CID: 90837463
• Molecular Formula: C35H40N8O2
• Molecular Weight: 604.76 g/mol
• Exact Mass: 604.33
• IUPAC Name: N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide
• SMILES: Cc1c(-c2cc(Nc3ccc(N4CCN(CCC#N)CC4)nn3)c(=O)n(C)c2)cccc1N(C(=O)c1ccccc1)C(C)(C)C
• InChI: InChI=1S/C35H40N8O2/c1-25-28(13-9-14-30(25)43(35(2,3)4)33(44)26-11-7-6-8-12-26)27-23-29(34(45)40(5)24-27)37-31-15-16-32(39-38-31)42-21-19-41(20-22-42)18-10-17-36/h6-9,11-16,23-24H,10,18-22H2,1-5H3,(H,37,38)
• InChIKey: CYBKPWJMCZTIKO-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 110.39 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.76
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide (CID 90837463) is N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide.

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

The canonical SMILES for N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide is Cc1c(-c2cc(Nc3ccc(N4CCN(CCC#N)CC4)nn3)c(=O)n(C)c2)cccc1N(C(=O)c1ccccc1)C(C)(C)C.

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

The InChIKey is CYBKPWJMCZTIKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N8O2/c1-25-28(13-9-14-30(25)43(35(2,3)4)33(44)26-11-7-6-8-12-26)27-23-29(34(45)40(5)24-27)37-31-15-16-32(39-38-31)42-21-19-41(20-22-42)18-10-17-36/h6-9,11-16,23-24H,10,18-22H2,1-5H3,(H,37,38).

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

N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide has a molecular weight of 604.76 g/mol, XLogP of 5.38, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-N-[3-[5-[[6-[4-(2-cyanoethyl)piperazin-1-yl]pyridazin-3-yl]amino]-1-methyl-6-oxo-3-pyridinyl]-2-methylphenyl]benzamide is sourced from PubChem (CID 90837463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).