benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate

C26H30ClN9O2 — CID 170625819

About benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate

benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate (PubChem CID 170625819) has the molecular formula C26H30ClN9O2 and a molecular weight of 536.04 g/mol. Its IUPAC name is benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
• PubChem CID: 170625819
• Molecular Formula: C26H30ClN9O2
• Molecular Weight: 536.04 g/mol
• Exact Mass: 535.22
• IUPAC Name: benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate
• SMILES: Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cn1
• InChI: InChI=1S/C26H30ClN9O2/c27-23-12-22(24(28)32-31-23)35-15-19-6-7-20(16-35)36(19)25-29-13-21(14-30-25)33-8-10-34(11-9-33)26(37)38-17-18-4-2-1-3-5-18/h1-5,12-14,19-20H,6-11,15-17H2,(H2,28,32)
• InChIKey: BFMOFXDWCQQZAR-UHFFFAOYSA-N
• XLogP: 2.82
• TPSA: 116.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	536.04
LogP ≤ 5	2.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate (CID 170625819) is benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate is Nc1nnc(Cl)cc1N1CC2CCC(C1)N2c1ncc(N2CCN(C(=O)OCc3ccccc3)CC2)cn1.

What is the InChIKey of benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

The InChIKey is BFMOFXDWCQQZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN9O2/c27-23-12-22(24(28)32-31-23)35-15-19-6-7-20(16-35)36(19)25-29-13-21(14-30-25)33-8-10-34(11-9-33)26(37)38-17-18-4-2-1-3-5-18/h1-5,12-14,19-20H,6-11,15-17H2,(H2,28,32).

What are the key properties of benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate?

benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate has a molecular weight of 536.04 g/mol, XLogP of 2.82, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[2-[3-(3-amino-6-chloropyridazin-4-yl)-3,8-diazabicyclo[3.2.1]octan-8-yl]pyrimidin-5-yl]piperazine-1-carboxylate is sourced from PubChem (CID 170625819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).