3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C35H47FN4O2 — CID 129101996

IUPAC3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(CN3CCC(F)CC3)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C35H47FN4O2/c1-5-40(32-12-16-42-17-13-32)34-20-29(28-8-6-27(7-9-28)23-39-14-10-31(36)11-15-39)19-30(26(34)4)21-37-22-33-24(2)18-25(3)38-35(33)41/h6-9,18-20,31-32,37H,5,10-17,21-23H2,1-4H3,(H,38,41)
InChIKeyPROAUFQBCYLHAJ-UHFFFAOYSA-N
MW574.79 g/mol
LogP6.20
Rot. Bonds10

About 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 129101996) has the molecular formula C35H47FN4O2 and a molecular weight of 574.79 g/mol. Its IUPAC name is 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID129101996
Molecular FormulaC35H47FN4O2
Molecular Weight574.79 g/mol
Exact Mass574.37
IUPAC Name3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCCN(c1cc(-c2ccc(CN3CCC(F)CC3)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1
InChIInChI=1S/C35H47FN4O2/c1-5-40(32-12-16-42-17-13-32)34-20-29(28-8-6-27(7-9-28)23-39-14-10-31(36)11-15-39)19-30(26(34)4)21-37-22-33-24(2)18-25(3)38-35(33)41/h6-9,18-20,31-32,37H,5,10-17,21-23H2,1-4H3,(H,38,41)
InChIKeyPROAUFQBCYLHAJ-UHFFFAOYSA-N
XLogP6.20
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.79
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Related Compounds

Tazemetostat
CID 66558664
Tazemetostat Hydrobromide
CID 71761627
dimethyl-(N-(2-(4-piperidinophenyl)-6,7-dihydro-5H-benzocycloheptene-8-carbonyl)-4-aminobenzyl)-4-tetrahydropyranylammonium iodide
CID 10747204
5-(cyclopentyl(methyl)amino)-N-((4,6-dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-4-methyl-4'-(morpholinomethyl)-[1,1'-biphenyl]-3-carboxamide
CID 70872412
N-((4,6-Dimethyl-2-oxo-1,2-dihydropyridin-3-yl)methyl)-3-(ethyl(tetrahydro-2H-pyran-4-yl)amino)-2-methyl-5-((1-methylpiperidin-4-yl)ethynyl)benzamide
CID 73670549
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 118095629
N-[3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]phenyl]-N-ethyloxane-4-carboxamide
CID 135249066
3-[cyclohexanecarbonyl(ethyl)amino]-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249155
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl(2-methylpropanoyl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135249177
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]benzamide
CID 135280340
N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-3-[ethyl-(1-prop-2-enoylpiperidin-4-yl)amino]-2-methyl-5-[4-(piperidin-1-ylmethyl)phenyl]benzamide
CID 135280392
Sklb-03220
CID 167312367

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 129101996) is 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is CCN(c1cc(-c2ccc(CN3CCC(F)CC3)cc2)cc(CNCc2c(C)cc(C)[nH]c2=O)c1C)C1CCOCC1.
What is the InChIKey of 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is PROAUFQBCYLHAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H47FN4O2/c1-5-40(32-12-16-42-17-13-32)34-20-29(28-8-6-27(7-9-28)23-39-14-10-31(36)11-15-39)19-30(26(34)4)21-37-22-33-24(2)18-25(3)38-35(33)41/h6-9,18-20,31-32,37H,5,10-17,21-23H2,1-4H3,(H,38,41).
What are the key properties of 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 574.79 g/mol, XLogP of 6.20, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-[ethyl(oxan-4-yl)amino]-5-[4-[(4-fluoropiperidin-1-yl)methyl]phenyl]-2-methylphenyl]methylamino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 129101996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).