1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

C₃₀H₃₇Cl₂N₇O₂ — CID 146241051

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241051) has the molecular formula C₃₀H₃₇Cl₂N₇O₂ and a molecular weight of 598.58 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

• Compound Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 146241051
• Molecular Formula: C₃₀H₃₇Cl₂N₇O₂
• Molecular Weight: 598.58 g/mol
• Exact Mass: 597.24
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C30H37Cl2N7O2/c1-33-30(40)35-18-21-5-7-38(8-6-21)20-22-13-27(23-15-24(31)17-25(32)16-23)36-29(14-22)41-26-3-4-28(34-19-26)39-11-9-37(2)10-12-39/h3-4,13-17,19,21H,5-12,18,20H2,1-2H3,(H2,33,35,40)
• InChIKey: KCAMKOIMXKKORN-UHFFFAOYSA-N
• XLogP: 5.14
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.58
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241051) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

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

The canonical SMILES for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is KCAMKOIMXKKORN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37Cl2N7O2/c1-33-30(40)35-18-21-5-7-38(8-6-21)20-22-13-27(23-15-24(31)17-25(32)16-23)36-29(14-22)41-26-3-4-28(34-19-26)39-11-9-37(2)10-12-39/h3-4,13-17,19,21H,5-12,18,20H2,1-2H3,(H2,33,35,40).

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 598.58 g/mol, XLogP of 5.14, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 146241051 — identifiers, structure, computed properties (public domain)

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