5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine

C27H27N7O — CID 171090125

IUPAC5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)cnn1
InChIInChI=1S/C27H27N7O/c1-18-12-24-23(8-10-29-27(24)28)19(2)25(18)15-30-26-13-22(14-31-33-26)35-17-21-6-4-20(5-7-21)16-34-11-3-9-32-34/h3-14H,15-17H2,1-2H3,(H2,28,29)(H,30,33)
InChIKeyNEDUUNSPXKRXPD-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.66
Rot. Bonds8

About 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine

5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine (PubChem CID 171090125) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine.

Molecular Properties

Compound Name5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
PubChem CID171090125
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine
SMILESCc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)cnn1
InChIInChI=1S/C27H27N7O/c1-18-12-24-23(8-10-29-27(24)28)19(2)25(18)15-30-26-13-22(14-31-33-26)35-17-21-6-4-20(5-7-21)16-34-11-3-9-32-34/h3-14H,15-17H2,1-2H3,(H2,28,29)(H,30,33)
InChIKeyNEDUUNSPXKRXPD-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

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Frequently Asked Questions

What is the IUPAC name of 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?
The IUPAC name of 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine (CID 171090125) is 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine.
What is the SMILES notation for 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?
The canonical SMILES for 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine is Cc1cc2c(N)nccc2c(C)c1CNc1cc(OCc2ccc(Cn3cccn3)cc2)cnn1.
What is the InChIKey of 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?
The InChIKey is NEDUUNSPXKRXPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-18-12-24-23(8-10-29-27(24)28)19(2)25(18)15-30-26-13-22(14-31-33-26)35-17-21-6-4-20(5-7-21)16-34-11-3-9-32-34/h3-14H,15-17H2,1-2H3,(H2,28,29)(H,30,33).
What are the key properties of 5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine?
5,7-dimethyl-6-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-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-[[[5-[[4-(pyrazol-1-ylmethyl)phenyl]methoxy]pyridazin-3-yl]amino]methyl]isoquinolin-1-amine is sourced from PubChem (CID 171090125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).