4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

C26H22N6O2 — CID 71664306

IUPAC4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)ccc1C
InChIInChI=1S/C26H22N6O2/c1-3-24(33)31-23-15-18(7-6-17(23)2)25(34)29-20-8-10-21(11-9-20)30-26-28-14-12-22(32-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,34)(H,31,33)(H,28,30,32)
InChIKeyBCSWZVANHWJRTI-UHFFFAOYSA-N
MW450.50 g/mol
LogP4.97
Rot. Bonds7

About 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide

4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (PubChem CID 71664306) has the molecular formula C26H22N6O2 and a molecular weight of 450.50 g/mol. Its IUPAC name is 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.

Molecular Properties

Compound Name4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
PubChem CID71664306
Molecular FormulaC26H22N6O2
Molecular Weight450.50 g/mol
Exact Mass450.18
IUPAC Name4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
SMILESC=CC(=O)Nc1cc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)ccc1C
InChIInChI=1S/C26H22N6O2/c1-3-24(33)31-23-15-18(7-6-17(23)2)25(34)29-20-8-10-21(11-9-20)30-26-28-14-12-22(32-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,34)(H,31,33)(H,28,30,32)
InChIKeyBCSWZVANHWJRTI-UHFFFAOYSA-N
XLogP4.97
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.50
LogP ≤ 54.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(dimethylamino)but-2-enoylamino]-4-methyl-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 76516570
N-(4-chlorophenyl)-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11281472
4-methyl-N-[4-[(prop-2-enoylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126229
N-[4-[2-(dimethylamino)ethyl]phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155689093
4-bromo-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 177190731
N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]naphthalene-2-carboxamide
CID 11625869
N-[4-(ethenylsulfonylamino)-3-(trifluoromethyl)phenyl]-4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 25126230
4-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide
CID 25123232
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(prop-1-enylsulfonylamino)benzamide
CID 91225564
4-methyl-N-[4-[4-(2-methylpropyl)piperazin-1-yl]phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 155688874
N-[4-methyl-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]-4-(trifluoromethoxy)benzamide
CID 10298544
4-methyl-N-[4-piperidin-1-yl-3-(trifluoromethyl)phenyl]-3-[(4-pyridin-3-ylpyrimidin-2-yl)amino]benzamide
CID 11341590

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The IUPAC name of 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide (CID 71664306) is 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide.
What is the SMILES notation for 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The canonical SMILES for 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is C=CC(=O)Nc1cc(C(=O)Nc2ccc(Nc3nccc(-c4cccnc4)n3)cc2)ccc1C.
What is the InChIKey of 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
The InChIKey is BCSWZVANHWJRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2/c1-3-24(33)31-23-15-18(7-6-17(23)2)25(34)29-20-8-10-21(11-9-20)30-26-28-14-12-22(32-26)19-5-4-13-27-16-19/h3-16H,1H2,2H3,(H,29,34)(H,31,33)(H,28,30,32).
What are the key properties of 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide?
4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide has a molecular weight of 450.50 g/mol, XLogP of 4.97, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(prop-2-enoylamino)-N-[4-[(4-pyridin-3-ylpyrimidin-2-yl)amino]phenyl]benzamide is sourced from PubChem (CID 71664306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).