3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one

C28H21FN8O — CID 78043111

IUPAC3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
SMILESCC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H21FN8O/c1-16(34-26-25-22(9-4-11-31-25)35-28(30)36-26)23-13-17-5-2-8-21(18-10-12-32-33-15-18)24(17)27(38)37(23)20-7-3-6-19(29)14-20/h2-16H,1H3,(H3,30,34,35,36)
InChIKeyVQQISQHOTCOZJY-UHFFFAOYSA-N
MW504.53 g/mol
LogP4.68
Rot. Bonds5

About 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one

3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one (PubChem CID 78043111) has the molecular formula C28H21FN8O and a molecular weight of 504.53 g/mol. Its IUPAC name is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
PubChem CID78043111
Molecular FormulaC28H21FN8O
Molecular Weight504.53 g/mol
Exact Mass504.18
IUPAC Name3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
SMILESCC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H21FN8O/c1-16(34-26-25-22(9-4-11-31-25)35-28(30)36-26)23-13-17-5-2-8-21(18-10-12-32-33-15-18)24(17)27(38)37(23)20-7-3-6-19(29)14-20/h2-16H,1H3,(H3,30,34,35,36)
InChIKeyVQQISQHOTCOZJY-UHFFFAOYSA-N
XLogP4.68
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.53
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The IUPAC name of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one (CID 78043111) is 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one.
What is the SMILES notation for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The canonical SMILES for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one is CC(Nc1nc(N)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The InChIKey is VQQISQHOTCOZJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21FN8O/c1-16(34-26-25-22(9-4-11-31-25)35-28(30)36-26)23-13-17-5-2-8-21(18-10-12-32-33-15-18)24(17)27(38)37(23)20-7-3-6-19(29)14-20/h2-16H,1H3,(H3,30,34,35,36).
What are the key properties of 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one has a molecular weight of 504.53 g/mol, XLogP of 4.68, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[(2-aminopyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one is sourced from PubChem (CID 78043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).