4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine

C42H58BrN19O2 — CID 158381935

About 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine

4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine (PubChem CID 158381935) has the molecular formula C42H58BrN19O2 and a molecular weight of 940.96 g/mol. Its IUPAC name is 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine
• PubChem CID: 158381935
• Molecular Formula: C42H58BrN19O2
• Molecular Weight: 940.96 g/mol
• Exact Mass: 939.42
• IUPAC Name: 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine
• SMILES: Brc1ccncc1.Cn1cc(-c2cnc(N)nc2NCCN2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cn1cc(-c2cnc(Nc3ccnnc3)nc2NCCN2CCNCC2)cn1
• InChI: InChI=1S/C19H30N8O2.C18H24N10.C5H4BrN/c1-19(2,3)29-18(28)27-9-7-26(8-10-27)6-5-21-16-15(12-22-17(20)24-16)14-11-23-25(4)13-14;1-27-13-14(10-24-27)16-12-21-18(25-15-2-3-22-23-11-15)26-17(16)20-6-9-28-7-4-19-5-8-28;6-5-1-3-7-4-2-5/h11-13H,5-10H2,1-4H3,(H3,20,21,22,24);2-3,10-13,19H,4-9H2,1H3,(H2,20,21,22,25,26);1-4H
• InChIKey: GVXAMGGFWXIOLU-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 236.03 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 20
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.96
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	20

Frequently Asked Questions

What is the IUPAC name of 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine?

The IUPAC name of 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine (CID 158381935) is 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine?

The canonical SMILES for 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine is Brc1ccncc1.Cn1cc(-c2cnc(N)nc2NCCN2CCN(C(=O)OC(C)(C)C)CC2)cn1.Cn1cc(-c2cnc(Nc3ccnnc3)nc2NCCN2CCNCC2)cn1.

What is the InChIKey of 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine?

The InChIKey is GVXAMGGFWXIOLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N8O2.C18H24N10.C5H4BrN/c1-19(2,3)29-18(28)27-9-7-26(8-10-27)6-5-21-16-15(12-22-17(20)24-16)14-11-23-25(4)13-14;1-27-13-14(10-24-27)16-12-21-18(25-15-2-3-22-23-11-15)26-17(16)20-6-9-28-7-4-19-5-8-28;6-5-1-3-7-4-2-5/h11-13H,5-10H2,1-4H3,(H3,20,21,22,24);2-3,10-13,19H,4-9H2,1H3,(H2,20,21,22,25,26);1-4H.

What are the key properties of 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine?

4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine has a molecular weight of 940.96 g/mol, XLogP of 4.00, 12 rotatable bonds, 5 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 4-bromopyridine;tert-butyl 4-[2-[[2-amino-5-(1-methylpyrazol-4-yl)pyrimidin-4-yl]amino]ethyl]piperazine-1-carboxylate;5-(1-methylpyrazol-4-yl)-4-N-(2-piperazin-1-ylethyl)-2-N-pyridazin-4-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 158381935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).