1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one

C29H28N6O2 — CID 171090667

IUPAC1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1nccc(OCc2ccc(Cn3ccccc3=O)cc2)n1
InChIInChI=1S/C29H28N6O2/c1-19-15-24-23(10-12-31-28(24)30)20(2)25(19)16-33-29-32-13-11-26(34-29)37-18-22-8-6-21(7-9-22)17-35-14-4-3-5-27(35)36/h3-15H,16-18H2,1-2H3,(H2,30,31)(H,32,33,34)
InChIKeyCFRKIJOTHMOIQJ-UHFFFAOYSA-N
MW492.58 g/mol
LogP4.62
Rot. Bonds8

About 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one

1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one (PubChem CID 171090667) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one.

Molecular Properties

Compound Name1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one
PubChem CID171090667
Molecular FormulaC29H28N6O2
Molecular Weight492.58 g/mol
Exact Mass492.23
IUPAC Name1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one
SMILESCc1cc2c(N)nccc2c(C)c1CNc1nccc(OCc2ccc(Cn3ccccc3=O)cc2)n1
InChIInChI=1S/C29H28N6O2/c1-19-15-24-23(10-12-31-28(24)30)20(2)25(19)16-33-29-32-13-11-26(34-29)37-18-22-8-6-21(7-9-22)17-35-14-4-3-5-27(35)36/h3-15H,16-18H2,1-2H3,(H2,30,31)(H,32,33,34)
InChIKeyCFRKIJOTHMOIQJ-UHFFFAOYSA-N
XLogP4.62
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.58
LogP ≤ 54.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one with MolForge

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Related Compounds

1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 171090161
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyridazin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 177306535
ethane;ethyl N-[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]-N-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]carbamate
CID 171090590
5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
CID 171090396
1-[[4-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]-3-cyclopropylpyridin-2-one
CID 171090684
5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
CID 171090125
5,7-dimethyl-6-[[[6-(quinolin-6-ylmethoxy)pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
CID 171089657
3-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-5-N-[[4-(pyrazol-1-ylmethyl)phenyl]methyl]pyridazine-3,5-diamine
CID 171089884
[2,5-dimethyl-1-[[4-[(2-oxo-1-pyridinyl)methyl]phenyl]methyl]pyrrol-3-yl] N-[(1-aminoisoquinolin-6-yl)methyl]carbamate
CID 129017372
4-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]-6-[(6-ethylimidazo[1,2-a]pyridin-2-yl)methoxy]pyrimidine-2-carboxylic acid;molecular hydrogen
CID 171089889
N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-5-(aminomethyl)-1-benzylpyrazole-3-carboxamide
CID 171090309
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
CID 171090226

Frequently Asked Questions

What is the IUPAC name of 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one?
The IUPAC name of 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one (CID 171090667) is 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one.
What is the SMILES notation for 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one?
The canonical SMILES for 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one is Cc1cc2c(N)nccc2c(C)c1CNc1nccc(OCc2ccc(Cn3ccccc3=O)cc2)n1.
What is the InChIKey of 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one?
The InChIKey is CFRKIJOTHMOIQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-19-15-24-23(10-12-31-28(24)30)20(2)25(19)16-33-29-32-13-11-26(34-29)37-18-22-8-6-21(7-9-22)17-35-14-4-3-5-27(35)36/h3-15H,16-18H2,1-2H3,(H2,30,31)(H,32,33,34).
What are the key properties of 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one?
1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one has a molecular weight of 492.58 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one is sourced from PubChem (CID 171090667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).