2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

C35H41N9O4 — CID 123545049

About 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one

2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (PubChem CID 123545049) has the molecular formula C35H41N9O4 and a molecular weight of 651.77 g/mol. Its IUPAC name is 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

Molecular Properties

• Compound Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• PubChem CID: 123545049
• Molecular Formula: C35H41N9O4
• Molecular Weight: 651.77 g/mol
• Exact Mass: 651.33
• IUPAC Name: 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one
• SMILES: CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6CC=CC=N6)(c6cncnc6)O5)cc4)CC3)cc2)c1=O
• InChI: InChI=1S/C35H41N9O4/c1-3-27(2)44-34(45)43(26-39-44)31-8-6-29(7-9-31)40-16-18-41(19-17-40)30-10-12-32(13-11-30)46-22-33-23-47-35(48-33,28-20-36-25-37-21-28)24-42-15-5-4-14-38-42/h4-14,20-21,25-27,33H,3,15-19,22-24H2,1-2H3
• InChIKey: CRJXGUYLWDJCLI-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 115.37 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.77
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The IUPAC name of 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one (CID 123545049) is 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one.

What is the SMILES notation for 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The canonical SMILES for 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is CCC(C)n1ncn(-c2ccc(N3CCN(c4ccc(OCC5COC(CN6CC=CC=N6)(c6cncnc6)O5)cc4)CC3)cc2)c1=O.

What is the InChIKey of 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

The InChIKey is CRJXGUYLWDJCLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H41N9O4/c1-3-27(2)44-34(45)43(26-39-44)31-8-6-29(7-9-31)40-16-18-41(19-17-40)30-10-12-32(13-11-30)46-22-33-23-47-35(48-33,28-20-36-25-37-21-28)24-42-15-5-4-14-38-42/h4-14,20-21,25-27,33H,3,15-19,22-24H2,1-2H3.

What are the key properties of 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one?

2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one has a molecular weight of 651.77 g/mol, XLogP of 3.63, 11 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yl-4-[4-[4-[4-[[2-(3H-pyridazin-2-ylmethyl)-2-pyrimidin-5-yl-1,3-dioxolan-4-yl]methoxy]phenyl]piperazin-1-yl]phenyl]-1,2,4-triazol-3-one is sourced from PubChem (CID 123545049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).