4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

C28H33ClN6O4 — CID 90044140

IUPAC4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)c(C)cc3OCCN3CCNCC3)cc2)ccn1
InChIInChI=1S/C28H33ClN6O4/c1-19-15-26(38-14-13-35-11-9-31-10-12-35)24(17-23(19)29)34-28(37)33-18-20-3-5-21(6-4-20)39-22-7-8-32-25(16-22)27(36)30-2/h3-8,15-17,31H,9-14,18H2,1-2H3,(H,30,36)(H2,33,34,37)
InChIKeyBBPMCSIXUKOALZ-UHFFFAOYSA-N
MW553.06 g/mol
LogP3.80
Rot. Bonds10

About 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 90044140) has the molecular formula C28H33ClN6O4 and a molecular weight of 553.06 g/mol. Its IUPAC name is 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID90044140
Molecular FormulaC28H33ClN6O4
Molecular Weight553.06 g/mol
Exact Mass552.23
IUPAC Name4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)c(C)cc3OCCN3CCNCC3)cc2)ccn1
InChIInChI=1S/C28H33ClN6O4/c1-19-15-26(38-14-13-35-11-9-31-10-12-35)24(17-23(19)29)34-28(37)33-18-20-3-5-21(6-4-20)39-22-7-8-32-25(16-22)27(36)30-2/h3-8,15-17,31H,9-14,18H2,1-2H3,(H,30,36)(H2,33,34,37)
InChIKeyBBPMCSIXUKOALZ-UHFFFAOYSA-N
XLogP3.80
TPSA116.85 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.06
LogP ≤ 53.80
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-[4-[[[4,5-dimethyl-2-[2-[(2,2,2-trifluoroacetyl)amino]ethoxy]phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 118301619
4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044540
4-[4-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69491472
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 73388161
N-methyl-4-[4-[[2-(2-piperazin-1-ylethoxy)-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]pyridine-2-carboxamide
CID 69490272
4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044519
4-[4-[[(2-methoxy-4,5-dimethylphenyl)carbamoylamino]methyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 118301640
4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 159272609
4-[3-[[4-chloro-2-(2-pyrrolidin-1-ylethoxy)-5-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 58919817
4-[3-[[2-chloro-3-(2-piperazin-1-ylethoxy)-4-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-methylpyridine-2-carboxamide
CID 69490256
4-[4-[[(5-methyl-2-piperidin-4-yloxyphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 118293335
1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
CID 66612703

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 90044140) is 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(Cl)c(C)cc3OCCN3CCNCC3)cc2)ccn1.
What is the InChIKey of 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is BBPMCSIXUKOALZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33ClN6O4/c1-19-15-26(38-14-13-35-11-9-31-10-12-35)24(17-23(19)29)34-28(37)33-18-20-3-5-21(6-4-20)39-22-7-8-32-25(16-22)27(36)30-2/h3-8,15-17,31H,9-14,18H2,1-2H3,(H,30,36)(H2,33,34,37).
What are the key properties of 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 553.06 g/mol, XLogP of 3.80, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90044140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).