4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

C27H33ClN6O3 — CID 90044540

IUPAC4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(Cl)cc3N(C)CCN(C)C)cc2)ccn1
InChIInChI=1S/C27H33ClN6O3/c1-18-14-23(25(16-22(18)28)34(5)13-12-33(3)4)32-27(36)31-17-19-6-8-20(9-7-19)37-21-10-11-30-24(15-21)26(35)29-2/h6-11,14-16H,12-13,17H2,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyVUCWQTUJUMJKAV-UHFFFAOYSA-N
MW525.05 g/mol
LogP4.51
Rot. Bonds10

About 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide

4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (PubChem CID 90044540) has the molecular formula C27H33ClN6O3 and a molecular weight of 525.05 g/mol. Its IUPAC name is 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
PubChem CID90044540
Molecular FormulaC27H33ClN6O3
Molecular Weight525.05 g/mol
Exact Mass524.23
IUPAC Name4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(Cl)cc3N(C)CCN(C)C)cc2)ccn1
InChIInChI=1S/C27H33ClN6O3/c1-18-14-23(25(16-22(18)28)34(5)13-12-33(3)4)32-27(36)31-17-19-6-8-20(9-7-19)37-21-10-11-30-24(15-21)26(35)29-2/h6-11,14-16H,12-13,17H2,1-5H3,(H,29,35)(H2,31,32,36)
InChIKeyVUCWQTUJUMJKAV-UHFFFAOYSA-N
XLogP4.51
TPSA98.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.05
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[3-[4-chloro-2-[2-(dimethylamino)ethoxy]-5-methylanilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 159272609
4-[4-[[(4-chloro-5-methyl-2-pyrrol-1-ylphenyl)carbamoylamino]methyl]phenoxy]pyridine-2-carboxylic acid
CID 90044519
4-[4-[[[5-chloro-4-methyl-2-(2-piperazin-1-ylethoxy)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044140
4-[4-[[(3-chloro-4-methoxyphenyl)carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 73388161
4-[4-[[[3-(dimethylamino)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044455
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-[3-[2-[2-(dimethylamino)ethyl-methylamino]-5-(trifluoromethyl)anilino]-3-oxopropyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 159439313
4-[4-[[(2-methoxy-4,5-dimethylphenyl)carbamoylamino]methyl]-2-methylphenoxy]-N-methylpyridine-2-carboxamide
CID 118301640
4-[4-[[[5-(1,1-difluoroethyl)-2-fluorophenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 142886768
4-[4-[[[2-(2-amino-2-oxoethyl)-5-(trifluoromethyl)phenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide
CID 90044840
1-[[4-[[2-(2-aminopropanoyl)-4-pyridinyl]oxy]phenyl]methyl]-3-(4-chloro-5-methyl-2-morpholin-4-ylphenyl)urea
CID 66612703
N-methyl-4-[4-[[[3-(trifluoromethylsulfanyloxy)phenyl]carbamoylamino]methyl]phenoxy]pyridine-2-carboxamide
CID 142886664

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The IUPAC name of 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide (CID 90044540) is 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is CNC(=O)c1cc(Oc2ccc(CNC(=O)Nc3cc(C)c(Cl)cc3N(C)CCN(C)C)cc2)ccn1.
What is the InChIKey of 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
The InChIKey is VUCWQTUJUMJKAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN6O3/c1-18-14-23(25(16-22(18)28)34(5)13-12-33(3)4)32-27(36)31-17-19-6-8-20(9-7-19)37-21-10-11-30-24(15-21)26(35)29-2/h6-11,14-16H,12-13,17H2,1-5H3,(H,29,35)(H2,31,32,36).
What are the key properties of 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide?
4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide has a molecular weight of 525.05 g/mol, XLogP of 4.51, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[[4-chloro-2-[2-(dimethylamino)ethyl-methylamino]-5-methylphenyl]carbamoylamino]methyl]phenoxy]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 90044540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).