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

C28H19ClFN7O — CID 89393762

IUPAC3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H19ClFN7O/c1-16(34-26-25-22(9-4-11-31-25)35-28(29)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(30)14-20/h2-16H,1H3,(H,34,35,36)/t16-/m0/s1
InChIKeyYKUUWASJUXIYDI-INIZCTEOSA-N
MW523.96 g/mol
LogP5.75
Rot. Bonds5

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

3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one (PubChem CID 89393762) has the molecular formula C28H19ClFN7O and a molecular weight of 523.96 g/mol. Its IUPAC name is 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one.

Molecular Properties

Compound Name3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
PubChem CID89393762
Molecular FormulaC28H19ClFN7O
Molecular Weight523.96 g/mol
Exact Mass523.13
IUPAC Name3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one
SMILESC[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1
InChIInChI=1S/C28H19ClFN7O/c1-16(34-26-25-22(9-4-11-31-25)35-28(29)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(30)14-20/h2-16H,1H3,(H,34,35,36)/t16-/m0/s1
InChIKeyYKUUWASJUXIYDI-INIZCTEOSA-N
XLogP5.75
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.96
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The IUPAC name of 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one (CID 89393762) is 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one.
What is the SMILES notation for 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The canonical SMILES for 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one is C[C@H](Nc1nc(Cl)nc2cccnc12)c1cc2cccc(-c3ccnnc3)c2c(=O)n1-c1cccc(F)c1.
What is the InChIKey of 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
The InChIKey is YKUUWASJUXIYDI-INIZCTEOSA-N. The full InChI is InChI=1S/C28H19ClFN7O/c1-16(34-26-25-22(9-4-11-31-25)35-28(29)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(30)14-20/h2-16H,1H3,(H,34,35,36)/t16-/m0/s1.
What are the key properties of 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one?
3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one has a molecular weight of 523.96 g/mol, XLogP of 5.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[(2-chloropyrido[3,2-d]pyrimidin-4-yl)amino]ethyl]-2-(3-fluorophenyl)-8-pyridazin-4-ylisoquinolin-1-one is sourced from PubChem (CID 89393762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).