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

C32H41Cl2N7O5S — CID 151485320

IUPACmethyl 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
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCS(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H41Cl2N7O5S/c1-45-32(42)37-19-23-4-7-40(8-5-23)22-24-14-29(25-16-26(33)18-27(34)17-25)38-30(15-24)46-28-20-35-31(36-21-28)41-11-9-39(10-12-41)6-3-13-47(2,43)44/h14-18,20-21,23H,3-13,19,22H2,1-2H3,(H,37,42)
InChIKeyPNICXPHIMYQUQE-UHFFFAOYSA-N
MW706.70 g/mol
LogP4.76
Rot. Bonds12

About 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

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 (PubChem CID 151485320) has the molecular formula C32H41Cl2N7O5S and a molecular weight of 706.70 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID151485320
Molecular FormulaC32H41Cl2N7O5S
Molecular Weight706.70 g/mol
Exact Mass705.23
IUPAC Namemethyl 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
SMILESCOC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCS(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1
InChIInChI=1S/C32H41Cl2N7O5S/c1-45-32(42)37-19-23-4-7-40(8-5-23)22-24-14-29(25-16-26(33)18-27(34)17-25)38-30(15-24)46-28-20-35-31(36-21-28)41-11-9-39(10-12-41)6-3-13-47(2,43)44/h14-18,20-21,23H,3-13,19,22H2,1-2H3,(H,37,42)
InChIKeyPNICXPHIMYQUQE-UHFFFAOYSA-N
XLogP4.76
TPSA130.09 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Analyze 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 with MolForge

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Related Compounds

methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241612
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-[2-(4-propylpiperazin-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide;ethane;formaldehyde
CID 153361854
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241784
N-[[1-[[2-[2-(azepan-1-yl)pyrimidin-5-yl]oxy-6-(3,5-dichlorophenyl)-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 167601976
methyl 2-[1-[[2-(3,5-dichlorophenyl)-6-[2-(4-methyl-1,4-diazepan-1-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]acetate
CID 146241541
5-[[6-(3,5-dichlorophenyl)-4-methyl-2-pyridinyl]oxy]-2-[4-(3-methylsulfonylpropyl)piperazin-1-yl]pyrimidine
CID 175112961
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[(1S,7R)-8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 146241121
3-[4-[5-[[6-(3,5-dichlorophenyl)-4-[[8-(methanesulfonamido)-4-azabicyclo[5.1.0]octan-4-yl]methyl]-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]propanoic acid
CID 156634760
3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazine-1-carbonyl]cyclobutane-1-carboxylic acid
CID 171498586
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-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]-2-methylpropanamide
CID 146241387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)NCC1CCN(Cc2cc(Oc3cnc(N4CCN(CCCS(C)(=O)=O)CC4)nc3)nc(-c3cc(Cl)cc(Cl)c3)c2)CC1.
What is the InChIKey of 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?
The InChIKey is PNICXPHIMYQUQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H41Cl2N7O5S/c1-45-32(42)37-19-23-4-7-40(8-5-23)22-24-14-29(25-16-26(33)18-27(34)17-25)38-30(15-24)46-28-20-35-31(36-21-28)41-11-9-39(10-12-41)6-3-13-47(2,43)44/h14-18,20-21,23H,3-13,19,22H2,1-2H3,(H,37,42).
What are the key properties of 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?
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 has a molecular weight of 706.70 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151485320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).