4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide

C28H30N6O — CID 91073023

IUPAC4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(N(c3cccnc3)c3ncccn3)c2)cc1
InChIInChI=1S/C28H30N6O/c1-4-33(5-2)20-22-10-12-23(13-11-22)27(35)32-24-14-9-21(3)26(18-24)34(25-8-6-15-29-19-25)28-30-16-7-17-31-28/h6-19H,4-5,20H2,1-3H3,(H,32,35)
InChIKeyNCMLDCMYDBKOFP-UHFFFAOYSA-N
MW466.59 g/mol
LogP5.74
Rot. Bonds9

About 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide

4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 91073023) has the molecular formula C28H30N6O and a molecular weight of 466.59 g/mol. Its IUPAC name is 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID91073023
Molecular FormulaC28H30N6O
Molecular Weight466.59 g/mol
Exact Mass466.25
IUPAC Name4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
SMILESCCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(N(c3cccnc3)c3ncccn3)c2)cc1
InChIInChI=1S/C28H30N6O/c1-4-33(5-2)20-22-10-12-23(13-11-22)27(35)32-24-14-9-21(3)26(18-24)34(25-8-6-15-29-19-25)28-30-16-7-17-31-28/h6-19H,4-5,20H2,1-3H3,(H,32,35)
InChIKeyNCMLDCMYDBKOFP-UHFFFAOYSA-N
XLogP5.74
TPSA74.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.59
LogP ≤ 55.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-methoxy-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 91345403
4-cyano-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide
CID 90975306
N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]-4-(piperidin-1-ylmethyl)benzamide
CID 91153862
4-cyano-N-[3-[di(pyrimidin-2-yl)amino]-4-methylphenyl]benzamide
CID 91482940
2-(4-methylpiperazin-1-yl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]acetamide
CID 91095968
3-bromo-N-[4-methyl-3-[pyridin-3-yl(1,3-thiazol-2-yl)amino]phenyl]benzamide
CID 91248668
4-(diethylaminomethyl)-N-(4-pyridin-3-yl-1,3-thiazol-2-yl)benzamide
CID 43070031
N-(3-chlorophenyl)-4-(diethylaminomethyl)benzamide
CID 46435319
3-[[4-(diethylaminomethyl)benzoyl]amino]-N,N-diethylbenzamide
CID 55645545
4-(diethylaminomethyl)-N-(2,2-dimethyl-1,3-benzodioxol-5-yl)benzamide
CID 55799960
4-(diethylaminomethyl)-N-(3-ethynylphenyl)benzamide
CID 46426668
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824

Frequently Asked Questions

What is the IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide (CID 91073023) is 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide is CCN(CC)Cc1ccc(C(=O)Nc2ccc(C)c(N(c3cccnc3)c3ncccn3)c2)cc1.
What is the InChIKey of 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is NCMLDCMYDBKOFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N6O/c1-4-33(5-2)20-22-10-12-23(13-11-22)27(35)32-24-14-9-21(3)26(18-24)34(25-8-6-15-29-19-25)28-30-16-7-17-31-28/h6-19H,4-5,20H2,1-3H3,(H,32,35).
What are the key properties of 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide?
4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 466.59 g/mol, XLogP of 5.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(diethylaminomethyl)-N-[4-methyl-3-[pyridin-3-yl(pyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 91073023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).