N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

C27H27N5O3 — CID 67214457

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OC
InChIInChI=1S/C27H27N5O3/c1-18-6-8-20(26(33)29-13-10-19-7-9-24(34-2)25(15-19)35-3)16-23(18)32-27-30-14-11-22(31-27)21-5-4-12-28-17-21/h4-9,11-12,14-17H,10,13H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyKWUZZMNCCNCZFY-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.58
Rot. Bonds9

About N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (PubChem CID 67214457) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
PubChem CID67214457
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
SMILESCOc1ccc(CCNC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OC
InChIInChI=1S/C27H27N5O3/c1-18-6-8-20(26(33)29-13-10-19-7-9-24(34-2)25(15-19)35-3)16-23(18)32-27-30-14-11-22(31-27)21-5-4-12-28-17-21/h4-9,11-12,14-17H,10,13H2,1-3H3,(H,29,33)(H,30,31,32)
InChIKeyKWUZZMNCCNCZFY-UHFFFAOYSA-N
XLogP4.58
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-ethoxyethyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214311
4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]-N-(2-pyrrolidin-1-ylethyl)benzamide
CID 11361652
4-methyl-N-[3-(2-methylanilino)propyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214275
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoic acid
CID 69019170
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
4-methyl-N-[2-(2-oxoimidazolidin-1-yl)ethyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 67214555
methyl 4-[[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]anilino]methyl]benzoate
CID 42625734
N-[2-(3,4-dimethoxyphenyl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755852
4-chloro-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methoxy-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzohydrazide;4-methyl-3-[(4-thiophen-2-ylpyrimidin-2-yl)amino]benzohydrazide
CID 173130054
2-methyl-1-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]butan-1-one
CID 90891668
ethyl 2-[benzyl-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzoyl]amino]acetate
CID 67214048

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide (CID 67214457) is N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is COc1ccc(CCNC(=O)c2ccc(C)c(Nc3nccc(-c4cccnc4)n3)c2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
The InChIKey is KWUZZMNCCNCZFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c1-18-6-8-20(26(33)29-13-10-19-7-9-24(34-2)25(15-19)35-3)16-23(18)32-27-30-14-11-22(31-27)21-5-4-12-28-17-21/h4-9,11-12,14-17H,10,13H2,1-3H3,(H,29,33)(H,30,31,32).
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide?
N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide has a molecular weight of 469.55 g/mol, XLogP of 4.58, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 67214457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).