1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

C32H45Cl2N7O4S — CID 153361801

IUPAC1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(OC(/C=C\CN3CCN(CCS(C)(=O)=O)CC3)=C/N)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H45Cl2N7O4S/c1-36-32(42)37-22-24-5-8-41(9-6-24)23-25-16-30(26-18-27(33)20-28(34)19-26)38-31(17-25)45-29(21-35)4-3-7-39-10-12-40(13-11-39)14-15-46(2,43)44/h3-4,16-21,24H,5-15,22-23,35H2,1-2H3,(H2,36,37,42)/b4-3-,29-21+
InChIKeyVQNYJOGELZLYRO-SJBWNSMMSA-N
MW694.73 g/mol
LogP3.59
Rot. Bonds13

About 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea

1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (PubChem CID 153361801) has the molecular formula C32H45Cl2N7O4S and a molecular weight of 694.73 g/mol. Its IUPAC name is 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.

Molecular Properties

Compound Name1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
PubChem CID153361801
Molecular FormulaC32H45Cl2N7O4S
Molecular Weight694.73 g/mol
Exact Mass693.26
IUPAC Name1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
SMILESCNC(=O)NCC1CCN(Cc2cc(OC(/C=C\CN3CCN(CCS(C)(=O)=O)CC3)=C/N)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H45Cl2N7O4S/c1-36-32(42)37-22-24-5-8-41(9-6-24)23-25-16-30(26-18-27(33)20-28(34)19-26)38-31(17-25)45-29(21-35)4-3-7-39-10-12-40(13-11-39)14-15-46(2,43)44/h3-4,16-21,24H,5-15,22-23,35H2,1-2H3,(H2,36,37,42)/b4-3-,29-21+
InChIKeyVQNYJOGELZLYRO-SJBWNSMMSA-N
XLogP3.59
TPSA133.13 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.73
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea with MolForge

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Related Compounds

1-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 146241345
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoic acid
CID 146241105
methyl N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]carbamate
CID 151485320
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
ethyl 3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]propanoate
CID 146241241
methyl 3-[4-[1-[[3-(3,5-dichlorophenyl)-5-[[4-[(methylcarbamoylamino)methyl]piperidin-1-yl]methyl]phenyl]methyl]piperidin-4-yl]piperidin-1-yl]propanoate
CID 176957164
1-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(4-hydroxybutan-2-yl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea
CID 146241466
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide;ethane;formaldehyde
CID 153361854
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(4-methylsulfonylbutan-2-yl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241169
2-[1-[[2-[(1E,3E)-1,4-diamino-4-(4-ethylpiperazin-1-yl)buta-1,3-dienoxy]-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]acetic acid
CID 174181736
3-[4-[5-[[4-[[4-[(carboxyamino)methyl]piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 166583757
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(3-sulfamoylpropyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]formamide
CID 166583770

Frequently Asked Questions

What is the IUPAC name of 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The IUPAC name of 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea (CID 153361801) is 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea.
What is the SMILES notation for 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The canonical SMILES for 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is CNC(=O)NCC1CCN(Cc2cc(OC(/C=C\CN3CCN(CCS(C)(=O)=O)CC3)=C/N)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
The InChIKey is VQNYJOGELZLYRO-SJBWNSMMSA-N. The full InChI is InChI=1S/C32H45Cl2N7O4S/c1-36-32(42)37-22-24-5-8-41(9-6-24)23-25-16-30(26-18-27(33)20-28(34)19-26)38-31(17-25)45-29(21-35)4-3-7-39-10-12-40(13-11-39)14-15-46(2,43)44/h3-4,16-21,24H,5-15,22-23,35H2,1-2H3,(H2,36,37,42)/b4-3-,29-21+.
What are the key properties of 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea?
1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea has a molecular weight of 694.73 g/mol, XLogP of 3.59, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-[[2-[(1E,3Z)-1-amino-5-[4-(2-methylsulfonylethyl)piperazin-1-yl]penta-1,3-dien-2-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]-3-methylurea is sourced from PubChem (CID 153361801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).