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

C35H49Cl2N7O4 — CID 153361854

IUPACN-[[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
SMILESC=O.C=O.CC.CCCN1CCN(c2ncc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C31H39Cl2N7O2.C2H6.2CH2O/c1-3-6-38-9-11-40(12-10-38)31-35-19-28(20-36-31)42-30-14-24(13-29(37-30)25-15-26(32)17-27(33)16-25)21-39-7-4-23(5-8-39)18-34-22(2)41;3*1-2/h13-17,19-20,23H,3-12,18,21H2,1-2H3,(H,34,41);1-2H3;2*1H2
InChIKeyQAZVJSWEVGXLDT-UHFFFAOYSA-N
MW702.73 g/mol
LogP6.17
Rot. Bonds10

About 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

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 (PubChem CID 153361854) has the molecular formula C35H49Cl2N7O4 and a molecular weight of 702.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[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
PubChem CID153361854
Molecular FormulaC35H49Cl2N7O4
Molecular Weight702.73 g/mol
Exact Mass701.32
IUPAC NameN-[[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
SMILESC=O.C=O.CC.CCCN1CCN(c2ncc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1
InChIInChI=1S/C31H39Cl2N7O2.C2H6.2CH2O/c1-3-6-38-9-11-40(12-10-38)31-35-19-28(20-36-31)42-30-14-24(13-29(37-30)25-15-26(32)17-27(33)16-25)21-39-7-4-23(5-8-39)18-34-22(2)41;3*1-2/h13-17,19-20,23H,3-12,18,21H2,1-2H3,(H,34,41);1-2H3;2*1H2
InChIKeyQAZVJSWEVGXLDT-UHFFFAOYSA-N
XLogP6.17
TPSA120.86 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.73
LogP ≤ 56.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
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
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-[4-(oxetane-3-carbonyl)piperazin-1-yl]pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 171498993
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
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
ethyl 3-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]pyrimidin-2-yl]piperazin-1-yl]butanoate
CID 146241614
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
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
N-[[1-[[2-(3,5-dichlorophenyl)-6-[[6-[4-(2-methoxyethyl)piperazin-1-yl]-3-pyridinyl]oxy]-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146241322
N-[[1-[[2-(3,5-dichlorophenyl)-6-[2-(8-methyl-6,8-diazabicyclo[3.2.2]nonan-6-yl)pyrimidin-5-yl]oxy-4-pyridinyl]methyl]piperidin-4-yl]methyl]acetamide
CID 146251743
4-[4-[5-[[4-[[4-(acetamidomethyl)piperidin-1-yl]methyl]-6-(3,5-dichlorophenyl)-2-pyridinyl]oxy]-2-pyridinyl]piperazin-1-yl]-2-methylbutanoic acid
CID 146241423

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=O.C=O.CC.CCCN1CCN(c2ncc(Oc3cc(CN4CCC(CNC(C)=O)CC4)cc(-c4cc(Cl)cc(Cl)c4)n3)cn2)CC1.
What is the InChIKey of 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?
The InChIKey is QAZVJSWEVGXLDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39Cl2N7O2.C2H6.2CH2O/c1-3-6-38-9-11-40(12-10-38)31-35-19-28(20-36-31)42-30-14-24(13-29(37-30)25-15-26(32)17-27(33)16-25)21-39-7-4-23(5-8-39)18-34-22(2)41;3*1-2/h13-17,19-20,23H,3-12,18,21H2,1-2H3,(H,34,41);1-2H3;2*1H2.
What are the key properties of 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?
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 has a molecular weight of 702.73 g/mol, XLogP of 6.17, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 153361854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).