4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one

C23H25F3N4O2 — CID 134517181

IUPAC4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nccc3c(NC4CCOCC4)cc(C(F)(F)F)cc23)c(=O)[nH]1
InChIInChI=1S/C23H25F3N4O2/c1-13-9-14(2)29-22(31)19(13)12-28-21-18-10-15(23(24,25)26)11-20(17(18)3-6-27-21)30-16-4-7-32-8-5-16/h3,6,9-11,16,30H,4-5,7-8,12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeySTDYPJYHXYFGNY-UHFFFAOYSA-N
MW446.47 g/mol
LogP4.76
Rot. Bonds5

About 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one

4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one (PubChem CID 134517181) has the molecular formula C23H25F3N4O2 and a molecular weight of 446.47 g/mol. Its IUPAC name is 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one.

Molecular Properties

Compound Name4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one
PubChem CID134517181
Molecular FormulaC23H25F3N4O2
Molecular Weight446.47 g/mol
Exact Mass446.19
IUPAC Name4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2nccc3c(NC4CCOCC4)cc(C(F)(F)F)cc23)c(=O)[nH]1
InChIInChI=1S/C23H25F3N4O2/c1-13-9-14(2)29-22(31)19(13)12-28-21-18-10-15(23(24,25)26)11-20(17(18)3-6-27-21)30-16-4-7-32-8-5-16/h3,6,9-11,16,30H,4-5,7-8,12H2,1-2H3,(H,27,28)(H,29,31)
InChIKeySTDYPJYHXYFGNY-UHFFFAOYSA-N
XLogP4.76
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 54.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one with MolForge

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Related Compounds

3-[Ethyl(tetrahydro-2H-pyran-4-yl)amino]-N-[(2,3,5,6,7,8-hexahydro-1-methyl-3-oxo-4-isoquinolinyl)methyl]-2-methyl-5-[6-(4-methyl-1-piperazinyl)-3-pyridinyl]-benzamide
CID 132517142
3-[[[5-[[4-(dimethylamino)cyclohexyl]-ethylamino]-7-[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 142345559
N-[5-[2-oxo-1-[3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-9-yl]pyridin-2-yl]propanamide
CID 155249545
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methyl-N-(oxan-4-yl)benzamide
CID 67975023
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-methylphenyl]oxane-4-carboxamide
CID 71115015
1-[7-(5-Fluoro-2-methylphenyl)isoquinolin-3-yl]-3-(oxan-4-yl)urea
CID 71115255
3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-2-fluoro-4-methyl-N-(oxan-4-yl)benzamide
CID 71115281
N-(8-amino-7-fluoro-6-(4-methylpyridin-3-yl)isoquinolin-3-yl)cyclopropanecarboxamide
CID 135342326
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(1-methyl-3-oxo-5,6,7,8-tetrahydro-2H-isoquinolin-4-yl)methyl]-5-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]benzamide
CID 156010384
3-[ethyl(oxan-4-yl)amino]-2-methyl-N-[(4-methyl-2-oxo-5,6,7,8-tetrahydro-1H-quinolin-3-yl)methyl]-5-[(E)-2-(6-morpholin-4-yl-3-pyridinyl)ethenyl]benzamide
CID 156013845
N-(7-(5-fluoro-2-methylphenyl)isoquinolin-3-yl)tetrahydro-2H-pyran-4-carboxamide
CID 57410483
N-[3-[3-(cyclopropanecarbonylamino)isoquinolin-7-yl]-4-fluorophenyl]oxane-4-carboxamide
CID 57411208

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one?
The IUPAC name of 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one (CID 134517181) is 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one.
What is the SMILES notation for 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one?
The canonical SMILES for 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one is Cc1cc(C)c(CNc2nccc3c(NC4CCOCC4)cc(C(F)(F)F)cc23)c(=O)[nH]1.
What is the InChIKey of 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one?
The InChIKey is STDYPJYHXYFGNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N4O2/c1-13-9-14(2)29-22(31)19(13)12-28-21-18-10-15(23(24,25)26)11-20(17(18)3-6-27-21)30-16-4-7-32-8-5-16/h3,6,9-11,16,30H,4-5,7-8,12H2,1-2H3,(H,27,28)(H,29,31).
What are the key properties of 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one?
4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one has a molecular weight of 446.47 g/mol, XLogP of 4.76, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyl-3-[[[5-(oxan-4-ylamino)-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-1H-pyridin-2-one is sourced from PubChem (CID 134517181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).