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

C32H41Cl2N7O3 — CID 146241003

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 146241003) has the molecular formula C32H41Cl2N7O3 and a molecular weight of 642.63 g/mol. Its IUPAC name is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)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-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• PubChem CID: 146241003
• Molecular Formula: C32H41Cl2N7O3
• Molecular Weight: 642.63 g/mol
• Exact Mass: 641.26
• IUPAC Name: 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
• SMILES: CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCOC)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
• InChI: InChI=1S/C32H41Cl2N7O3/c1-35-32(42)37-20-23-5-7-40(8-6-23)22-24-15-29(25-17-26(33)19-27(34)18-25)38-31(16-24)44-28-3-4-30(36-21-28)41-11-9-39(10-12-41)13-14-43-2/h3-4,15-19,21,23H,5-14,20,22H2,1-2H3,(H2,35,37,42)
• InChIKey: OMXZTUYZKCNSKJ-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 95.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	642.63
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)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-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 146241003) is 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)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-(2-methoxyethyl)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-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(Oc3ccc(N4CCN(CCOC)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.

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

The InChIKey is OMXZTUYZKCNSKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N7O3/c1-35-32(42)37-20-23-5-7-40(8-6-23)22-24-15-29(25-17-26(33)19-27(34)18-25)38-31(16-24)44-28-3-4-30(36-21-28)41-11-9-39(10-12-41)13-14-43-2/h3-4,15-19,21,23H,5-14,20,22H2,1-2H3,(H2,35,37,42).

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

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 642.63 g/mol, XLogP of 5.15, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 146241003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).