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

C34H45Cl2N7O2 — CID 153361751

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 153361751) has the molecular formula C34H45Cl2N7O2 and a molecular weight of 654.69 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-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-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 153361751
• Molecular Formula: C34H45Cl2N7O2
• Molecular Weight: 654.69 g/mol
• Exact Mass: 653.30
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(C)C)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C34H45Cl2N7O2/c1-24(2)6-9-41-12-14-43(15-13-41)32-5-4-30(22-38-32)45-33-17-26(16-31(40-33)27-18-28(35)20-29(36)19-27)23-42-10-7-25(8-11-42)21-39-34(44)37-3/h4-5,16-20,22,24-25H,6-15,21,23H2,1-3H3,(H2,37,39,44)
• InChIKey: MUIXPJJZDBIOCE-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 85.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.69
LogP ≤ 5	6.55
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-(3-methylbutyl)piperazin-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-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 153361751) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-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-(3-methylbutyl)piperazin-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-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCC(C)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-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?

The InChIKey is MUIXPJJZDBIOCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45Cl2N7O2/c1-24(2)6-9-41-12-14-43(15-13-41)32-5-4-30(22-38-32)45-33-17-26(16-31(40-33)27-18-28(35)20-29(36)19-27)23-42-10-7-25(8-11-42)21-39-34(44)37-3/h4-5,16-20,22,24-25H,6-15,21,23H2,1-3H3,(H2,37,39,44).

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 654.69 g/mol, XLogP of 6.55, 11 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-(3-methylbutyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 153361751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).