3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

C22H25BrN4O2 — CID 134517100

IUPAC3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2ccnc3c(NC4CCOCC4)cc(Br)cc23)c(=O)[nH]1
InChIInChI=1S/C22H25BrN4O2/c1-13-9-14(2)26-22(28)18(13)12-25-19-3-6-24-21-17(19)10-15(23)11-20(21)27-16-4-7-29-8-5-16/h3,6,9-11,16,27H,4-5,7-8,12H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyZFPAKRPZMCPRKB-UHFFFAOYSA-N
MW457.37 g/mol
LogP4.51
Rot. Bonds5

About 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one

3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (PubChem CID 134517100) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
PubChem CID134517100
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
SMILESCc1cc(C)c(CNc2ccnc3c(NC4CCOCC4)cc(Br)cc23)c(=O)[nH]1
InChIInChI=1S/C22H25BrN4O2/c1-13-9-14(2)26-22(28)18(13)12-25-19-3-6-24-21-17(19)10-15(23)11-20(21)27-16-4-7-29-8-5-16/h3,6,9-11,16,27H,4-5,7-8,12H2,1-2H3,(H,24,25)(H,26,28)
InChIKeyZFPAKRPZMCPRKB-UHFFFAOYSA-N
XLogP4.51
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.37
LogP ≤ 54.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one with MolForge

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Launch Full Analysis

Related Compounds

3-[[[7-bromo-5-[[4-(dimethylamino)cyclohexyl]-ethylamino]isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one;ethane
CID 142345568
N-[4-[[7-bromo-1-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]isoquinolin-5-yl]-ethylamino]cyclohexyl]formamide;ethane
CID 142345459
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(trifluoromethyl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134517180
6-bromo-N-ethyl-8-methylquinolin-4-amine
CID 62190993
3-[[[5-[ethyl(oxan-4-yl)amino]-7-(1-methylpyrazol-4-yl)isoquinolin-1-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 134516959
N-cyclopentyl-2-methyl-5-[4-(morpholin-4-ylmethyl)phenyl]aniline;N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]acetamide
CID 142367264
3-[[[[5-bromo-3-[ethyl(oxan-4-yl)amino]-2-methylphenyl]-hydroxymethyl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 155215884
ethyl 2-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylamino]pyridine-4-carboxylate
CID 167923231
3-[[(6-bromoquinolin-2-yl)amino]methyl]-4,6-dimethyl-1H-pyridin-2-one
CID 133345552
8-methyl-N-(oxepan-4-yl)quinolin-5-amine
CID 65082047
3-(cyclopentylamino)-N-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methyl]-2-methanimidoyl-5-[6-(morpholin-4-ylmethyl)-3-pyridinyl]benzamide
CID 130460281
tert-butyl 4-[5-bromo-3-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-2-methanimidoylanilino]piperidine-1-carboxylate
CID 130460072

Frequently Asked Questions

What is the IUPAC name of 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The IUPAC name of 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one (CID 134517100) is 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one.
What is the SMILES notation for 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The canonical SMILES for 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is Cc1cc(C)c(CNc2ccnc3c(NC4CCOCC4)cc(Br)cc23)c(=O)[nH]1.
What is the InChIKey of 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
The InChIKey is ZFPAKRPZMCPRKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN4O2/c1-13-9-14(2)26-22(28)18(13)12-25-19-3-6-24-21-17(19)10-15(23)11-20(21)27-16-4-7-29-8-5-16/h3,6,9-11,16,27H,4-5,7-8,12H2,1-2H3,(H,24,25)(H,26,28).
What are the key properties of 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one?
3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one has a molecular weight of 457.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[6-bromo-8-(oxan-4-ylamino)quinolin-4-yl]amino]methyl]-4,6-dimethyl-1H-pyridin-2-one is sourced from PubChem (CID 134517100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).