5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine

C27H27N7O — CID 171090396

IUPAC5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)ncn1
InChIInChI=1S/C27H27N7O/c1-18-12-23-22(8-10-29-27(23)28)19(2)24(18)14-30-25-13-26(32-17-31-25)35-16-21-6-4-20(5-7-21)15-34-11-3-9-33-34/h3-13,17H,14-16H2,1-2H3,(H2,28,29)(H,30,31,32)
InChIKeyVVZFRYYPNTUVIM-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.66
Rot. Bonds8

About 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine

5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine (PubChem CID 171090396) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
PubChem CID171090396
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)ncn1
InChIInChI=1S/C27H27N7O/c1-18-12-23-22(8-10-29-27(23)28)19(2)24(18)14-30-25-13-26(32-17-31-25)35-16-21-6-4-20(5-7-21)15-34-11-3-9-33-34/h3-13,17H,14-16H2,1-2H3,(H2,28,29)(H,30,31,32)
InChIKeyVVZFRYYPNTUVIM-UHFFFAOYSA-N
XLogP4.66
TPSA103.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine with MolForge

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Related Compounds

5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
CID 171090125
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-[[[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
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-[[2-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]phenyl]methyl]pyridin-2-one
CID 171090667
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
6-[[[6-[(5-cyclopropyl-1-benzothiophen-2-yl)methoxy]pyrimidin-4-yl]amino]methyl]-5,7-dimethylisoquinolin-1-amine
CID 171090050
4-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-6-N-(quinolin-3-ylmethyl)pyrimidine-4,6-diamine
CID 171090226
3-[2-[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyrimidin-4-yl]oxymethyl]-5-cyclopropylpyrazolo[1,5-a]pyridin-7-yl]-2,2-dimethylpropanoic acid
CID 171090507
6-N-[(1-amino-5,7-dimethylisoquinolin-6-yl)methyl]-4-N-(1,3-benzothiazol-2-ylmethyl)pyrimidine-4,6-diamine
CID 171090245
1-[[4-[[[6-[(1-amino-5,7-dimethylisoquinolin-6-yl)methylamino]pyridazin-4-yl]amino]methyl]phenyl]methyl]pyridin-2-one
CID 177306535

Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine?
The IUPAC name of 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine (CID 171090396) is 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine?
The canonical SMILES for 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)ncn1.
What is the InChIKey of 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine?
The InChIKey is VVZFRYYPNTUVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-18-12-23-22(8-10-29-27(23)28)19(2)24(18)14-30-25-13-26(32-17-31-25)35-16-21-6-4-20(5-7-21)15-34-11-3-9-33-34/h3-13,17H,14-16H2,1-2H3,(H2,28,29)(H,30,31,32).
What are the key properties of 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine?
5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine has a molecular weight of 465.56 g/mol, XLogP of 4.66, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-dimethyl-6-[[[6-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyrimidin-4-yl]amino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 171090396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).