propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

C61H77ClFN13O6 — CID 157133657

About propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate

propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (PubChem CID 157133657) has the molecular formula C61H77ClFN13O6 and a molecular weight of 1142.82 g/mol. Its IUPAC name is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
• PubChem CID: 157133657
• Molecular Formula: C61H77ClFN13O6
• Molecular Weight: 1142.82 g/mol
• Exact Mass: 1141.58
• IUPAC Name: propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate
• SMILES: CC(C)OC(=O)c1ccccc1N1CCN(Cc2cnc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)cn2)CC1.CCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl
• InChI: InChI=1S/C33H43N7O4.C28H34ClFN6O2/c1-24(2)43-32(41)28-8-5-6-10-30(28)39-16-12-37(13-17-39)22-26-20-36-27(21-35-26)23-38-14-18-40(19-15-38)31-29(9-7-11-34-31)33(42)44-25(3)4;1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-11,20-21,24-25H,12-19,22-23H2,1-4H3;5-10,15-16,20H,4,11-14,17-19H2,1-3H3
• InChIKey: AJJCYZNYTGEUNA-UHFFFAOYSA-N
• XLogP: 8.22
• TPSA: 178.92 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 20
• Heavy Atoms: 82
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1142.82
LogP ≤ 5	8.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The IUPAC name of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate (CID 157133657) is propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate.

What is the SMILES notation for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The canonical SMILES for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is CC(C)OC(=O)c1ccccc1N1CCN(Cc2cnc(CN3CCN(c4ncccc4C(=O)OC(C)C)CC3)cn2)CC1.CCN(Cc1cnc(CN2CCN(c3ncccc3C(=O)OC(C)C)CC2)cn1)Cc1c(F)cccc1Cl.

What is the InChIKey of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

The InChIKey is AJJCYZNYTGEUNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N7O4.C28H34ClFN6O2/c1-24(2)43-32(41)28-8-5-6-10-30(28)39-16-12-37(13-17-39)22-26-20-36-27(21-35-26)23-38-14-18-40(19-15-38)31-29(9-7-11-34-31)33(42)44-25(3)4;1-4-34(19-24-25(29)8-5-9-26(24)30)17-21-15-33-22(16-32-21)18-35-11-13-36(14-12-35)27-23(7-6-10-31-27)28(37)38-20(2)3/h5-11,20-21,24-25H,12-19,22-23H2,1-4H3;5-10,15-16,20H,4,11-14,17-19H2,1-3H3.

What are the key properties of propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate?

propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate has a molecular weight of 1142.82 g/mol, XLogP of 8.22, 20 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[4-[[5-[[(2-chloro-6-fluorophenyl)methyl-ethylamino]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate;propan-2-yl 2-[4-[[5-[[4-(2-propan-2-yloxycarbonylphenyl)piperazin-1-yl]methyl]pyrazin-2-yl]methyl]piperazin-1-yl]pyridine-3-carboxylate is sourced from PubChem (CID 157133657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).