Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate

C₂₉H₃₅Cl₂N₇O₃ — CID 151924001

About Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate

Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (PubChem CID 151924001) has the molecular formula C₂₉H₃₅Cl₂N₇O₃ and a molecular weight of 600.55 g/mol. Its IUPAC name is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

• Compound Name: Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• PubChem CID: 151924001
• Molecular Formula: C₂₉H₃₅Cl₂N₇O₃
• Molecular Weight: 600.55 g/mol
• Exact Mass: 599.22
• IUPAC Name: methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
• SMILES: COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C29H35Cl2N7O3/c1-36-7-9-38(10-8-36)26-17-33-28(18-32-26)41-27-12-21(11-25(35-27)22-13-23(30)15-24(31)14-22)19-37-5-3-20(4-6-37)16-34-29(39)40-2/h11-15,17-18,20H,3-10,16,19H2,1-2H3,(H,34,39)
• InChIKey: SXJDOTDNZQHTBB-UHFFFAOYSA-N
• XLogP: 4.96
• TPSA: 95.95 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.55
LogP ≤ 5	4.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The IUPAC name of Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate (CID 151924001) is methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate.

What is the SMILES notation for Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The canonical SMILES for Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(C)CC4)cn3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

What is the InChIKey of Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

The InChIKey is SXJDOTDNZQHTBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35Cl2N7O3/c1-36-7-9-38(10-8-36)26-17-33-28(18-32-26)41-27-12-21(11-25(35-27)22-13-23(30)15-24(31)14-22)19-37-5-3-20(4-6-37)16-34-29(39)40-2/h11-15,17-18,20H,3-10,16,19H2,1-2H3,(H,34,39).

What are the key properties of Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate?

Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate has a molecular weight of 600.55 g/mol, XLogP of 4.96, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[5-(4-methylpiperazin-1-yl)pyrazin-2-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 151924001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 151924001 — identifiers, structure, computed properties (public domain)

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